Gauss错误大全
高斯常见错误
近来一直在学习高斯，因为不精通常遇到各种错误。
结合自学的东西和查阅的资料总结出来一些错误，希望对和我一样的高斯初学者有所帮助。
1、Q：Error termination in NtrErr: ntran open failure returned to fopen. Segmentation faultE：Can't open a file.2、Q：Internal consistency error detected in FileIO for unit 1I= 4 J=0 I Fail= 1.E：Gaussian is limited to 16 GB of scratch space on the 32-bit nodes.3、Q:Out-of-memory error in routine UFChkP (IEnd= 12292175MxCore= 6291456)Use %Mem=12MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e at Thu Feb 2 13:05:32 2006.E efault memory (6 MW, set in $GAUSS_MEMDEF) is too small for unfchk.4、Q：galloc: could not allocate memory.: Resource temporarily unavailableor Out-of-memory error in routine...or End of file in GetChg. Error termination via Lnk1e ...E：Not enough memory.5、Q：IMax=3 JMax=2 DiffMx= 0.00D+00Unable to allocate space to process matrices in G2DrvN:NAtomX= 58 NBasis= 762 NBas6D= 762 MDV1= 6291106 MinMem= 105955841.E：Gaussian has 6 MW free memory (MDV1) but requires at least 106 MW (MinMem).6、Q;Estimate disk for full transformation -677255533 words. Semi-Direct transformation. Bad length for file.E:MaxDisk has been set too low.7、Q:Error termination in NtrErr:NtrErr Called from FileIO.E：The calculation has exceeded the maximum limit of maxcyc.8、Q:Erroneous read. Read 0 instead of 6258688. fd = 4 g_readE：Disk quota or disk size exceeded. Could also be disk failure or NFS timeout.9、Q：Erroneous write. Write 8192 instead of 12288. fd = 4E：Disk quota or disk size exceeded. Could also be disk failure or NFS10、Q：orig len = 12288 left = 12288 g_writeE：timeout11、另有link错误：如：Error termination request processed by link 9999对于优化不收敛,即L9999错误，实际上是在规定的步数内没有完成优化，即还没有找到极小值点。
BSSE出错的问题
对gauss不熟悉，一直用ms，审搞人希望用gauss算算，但计算老是出错，请大人们帮我看看问题在哪。
吸附的H2分子，弱作用，所以用了bsse。
但是总是计算了好久了才出错。
好象是说自旋多重度出错了，但不知道怎么处理。
输入文件% mem=196mb#MP2/6-31G(d,p) scf=(maxcyc=600,xqc,conver=6) Counterpoise=2 nosymmOpt job0 2Al 2.848013 1.332099 1.303473 1Al 2.288651 1.258135 -1.450525 1Al 3.056950 -1.251095 2.160476 1Al -0.126431 -0.019232 -1.845458 1Al 2.680607 -2.999411 -0.004668 1Al 0.121452 1.668301 0.332793 1Al 0.074777 -2.655518 -0.982495 1Al 0.602885 -2.549631 1.895398 1Al -1.119792 -0.733932 0.665542 1Al 4.042832 -0.587847 -0.326286 1Al 2.240691 -1.358932 -2.249606 1Al 0.712283 0.159701 2.553704 1Si 1.450164 -0.643121 0.166434 1Sc 2.095926 3.813722 -0.012795 1H 2.533942 3.512321 -1.950298 2H 2.496478 4.375593 -1.906499 2H 3.391091 3.739833 1.559429 2H 3.246425 4.567051 1.488878 2H 0.140955 4.302727 0.617929 2H 0.536578 4.984349 0.793110 2H 2.381207 5.791306 0.233175 2H 2.362714 5.729223 -0.599320 2输出出错信息：**** Warning!!: The largest beta MO coefficient is 0.10518428D+02Disk-based method using OVN memory for 22 occupieds at a time.Estimated scratch disk usage= 618143568 words.Actual scratch disk usage= 600654428 words.JobTyp=2 Pass 1: I= 1 to 22 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F. Actual scratch disk usage= 603252048 words.JobTyp=3 Pass 1: I= 1 to 21 NPSUse= 1 ParTrn=F ParDer=F DoDerP=F.Spin components of T(2) and E(2):alpha-alpha T2 = 0.2047990010D+00 E2= -0.1883034873D+00alpha-beta T2 = 0.7270600968D+00 E2= -0.7519783603D+00beta-beta T2 = 0.1971814433D+00 E2= -0.1817972823D+00(S**2,0)= 0.30869D+01 (S**2,1)= 0.28188D+01E(PUHF)= -0.39515486005D+04 E(PMP2)= -0.39526694195D+04 ANorm= 0.1459123210D+01E2 = -0.1122079130D+01 EUMP2 = -0.39525324250944D+04。
高斯错误修改总结
A list of error messages and possible solutions -Gaussian calculations can fail with various error messages. Some error messages from .out and .log files - and possible solutions - have been compiled here to facilitate problem solving.-These are divided into:-Syntax and similar errors- 语法类错误Memory and similar errors- 内存类错误Convergence problems - 不收敛错误Errors in solvent calculations - 溶剂中的计算错误Errors in log files- 错误文件-ERROR MESSAGES IN OUTPUT FILES-Syntax and similar errors:End of file in ZSymb.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe Solution: The blank line after the coordinate section in the .inp file is missing. (输入文件空行丢失)Unrecognized layer "X".-（不识别层X）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exeSolution: Error due to syntax error(s) in coordinate section (check carefully). If error is "^M", it is caused by DOS end-of-line characters (e.g. if coordinates were written under Windows). Remove ^M from line ends using e.g. emacs. To process .inp files from command line, use sed -i 's/^M//' File.inp (Important: command does not work if ^M is written as characters - generate ^M on command line using ctrl-V ctrl-M).-QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.-Solution: Check .inp carefully for syntax errors in keywords -RdChkP: Unable to locate IRWF=0 Number= 522.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or-FileIO operation on non-existent file.-[...] Error termination in NtrErr:-NtrErr Called from FileIO.Solution: Operation on .chk file was specified (e.g.geom=check, opt=restart), but .chk was not found. Check that:-%chk= was specifed in .inp-.chk has the same name as .inp-.chk is in the same directory as .inp -run script transports .chk to temporary folder upon job start. Run scripts downloaded here should do this. -The combination of multiplicity N and M electrons is impossible.-（多重性）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exeSolution: Either the charge or the multiplicity of the molecule was not specified correctlyin .inp.-（电荷和多重性指定错误）Memory and similar errors: Out-of-memory error in routine RdGeom-1 (IEnd= 1200001 MxCore= 2500)-Use %mem=N MW to provide the minimum amount of memory required to complete this step-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe or-Not enough memory to run CalDSu, short by 1000000 words.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or-[...] allocation failure: -（表示配分失败）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l1502.exe Solution: Specify more memory in .inp (%mem=Nmb). Possibly, also increase pvmem value in run script. Especially solvent calculations can exhibit allocation failures and explicit amounts of memory should be specified.-galloc: could not allocate memory.-（无法分配内存）Solution: The %mem value in .inp is higher than pvmem value in run script. Increase pvmem or decrease %mem. -Probably out of disk space(磁盘空间). Write error in NtrExt1 Solution: /scratch space is most likely full. Delete old files in temporary folder. -Convergence problems: Density matrix is not changing but DIIS error= 1.32D-06 CofLast= 1.18D-02.-（收敛问题）The SCF is confused. Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exel Solution: Problem with DIIS. Turn it off completely, e.g. using SCF=qc, or partly by usingSCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be used (see SCF keyword). -Convergence criterion not met. SCF Done: E(RHF) = NNNNNNN A.U. after 129 cycles -[...] Convergence failure -- run terminated. Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe Solution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved. Possible solution: In the route section of input file, specifySCF=(MaxCycle=N), where N is the number of steps per SCF cycles. Alternatively, turn of DIIS (e.g. by SCF=qc) (see SCF keyword).--Problem with the distance matrix.-（距离矩阵）Error termination via Lnk1e in /pkg/gaussian/g03/l202.exe Solution: Try to restart optimization from a different input geometry. -（重新不同几何异构体的输入优化）New curvilinear step not converged（新曲线步骤不收敛）. Error imposing constraints-Error termination via Lnk1e in /pkg/gaussian/g03/l103.exe-Solution: Problem with constrained coordinates (e.g. in OPT=modredun calculation). Try to restart optimization from a slightly different input geometry. -（一种稍微不同的输入几何）-Optimization stopped. -- Number of steps exceeded, NStep= N-[..] Error termination request processed by link 9999.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l9999.exe Solution: Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.--Errors in solvent calculations: AdVTs1: ISph= 2543 is engulfed by JSph= 2544 butAe( 2543) is not yet zero!-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exe Solution: Problem is related to building of the cavity in solvent calculations（溶剂效应优化计算错误）. One possible solution is to change the cavity（腔） model (default in g03 is UAO, can be changed by adding RADII keyword in section below coordinates inthe .inp file, e.g. RADII=UFF, see SCRF keyword).--Hydrogen X has 2 bounds. Keep it explicit at all point on the-potential energy surface to get meaningful results.Solution: In UAO cavity model, spheres are placed on groups of atoms, with hydrogens assigned to the heavy atom, they are bound to. If assignment fails (e.g. because heavy atom-H bond is elongated), cavity building fails. Possible solutions: a) use cavity model that also assigns spheres to hydrogens (e.g. RADII=UFF) or b) Assign a sphere explicity on problematic H atom (use SPHEREONH=N, see SCRF keyword)--ERROR MESSAGES IN LOGFILES =>> PBS: job killed: wall time N exceeded limit M-signal number 15 received. Solution: Job did not finish within specified wall time. Retrieve .out and .chk files from temporary folder /global/work/$USER/$JOB (or $PBS_JOBID) and restart calculation if possible (using e.g. opt=restart or scf=restart). -cp: cannot stat $JOB.inp: No such file or directory Solution: The .inp file is not in the directory from where the job was submitted (or its name was misspelled during submission. If error reads: cp: cannot stat $JOB .inp .inp, the .inp file was submitted with extension).-ntsnet: unable to schedule the minimum N workers Solution: The value of %N proc Linda=N in the .inp file is higher than the number of nodes asked for during submission. Make sure these values match.Connection refused [...] died without ever signing in-Sign in timed out after 0 worker connections. Did not reach minimum (N), shutting downSolution: Error appears if you run parallel calculations but did not add this file to your $HOME directory: .tsnet.config containing only the line:Tsnet.Node.lindarsharg: ssh (see also guidelines for submission). -Density matrix is not changing but DIIS error - Suggested solutions1/- SCF=qc will probably solve the problem, albeit at a cost- Change the SCF converger to either SD, Quadratic or Fermi2/- lower the symmetry of optimize with and optimizewith the "nosymm" keywordI solved the problem using a variation on the first suggestion. Normally the scf took less than 80 cycles to converge. So i used scf=(Maxconventionalcycles=100,xqc) which resulted in a good compromise between using scf=qc and optimisation speed. In the case of the DIIS error the scf always took more than 100 cycles before the error, so by adding scf=(Maxconventionalcycles=100,xqc) the scf switched to qc after 100 cycles in the standard DIIS mode.l9999错误是优化圈数不够，把out文件保存成gjf，修改后接着优化。
gauss问题
Initialization FilesThe Gaussian system includes initialization files to set up the user environment for running the program. These files are$g03root/g03/bsd/g03.login C shell$g03root/g03/bsd/g03.profile Bourne shellNote that the g03root environment variable must be set up by the user. Thus, it is customary to include lines like the followingwithin the .login or .profile file for Gaussian users:.login files:setenv g03root locationsource $g03root/g03/bsd/g03.login.profile files:g03root=locationexport g03root. $g03root/g03/bsd/g03.profileOnce things are set up correctly, the g03 command is used to execute Gaussian 03 (see below).# .bash_profile# Get the aliases and functionsif [ -f ~/.bashrc ]; then. ~/.bashrcfi# User specific environment and startup programsPATH=$PATH:$HOME/bin:/home/g03:export USERNAME BASH_ENV PATHg03root=/home/export g03root. $g03root/g03/bsd/g03.profileGAUSS_SCRDIR=/home/tmpexport GAUSS_SCRDIRLD_LIBRARY_PATH=/home/g03GAUSS_EXEDIR=/home/g03-----------------------------运行: g03 try ,结果如下:-----------------------------Entering Gaussian System, Link 0=g03Input=Output=try.logInitial command:/home/g03/l1.exe /home/tmp/Gau-1908.inp -scrdir=/home/tmp/------------------------------不知怎么改才能正确运行.我是Linux菜鸟,请指教.****我用bash也弄成功了。
高斯使用中的问题汇总
如何从下面的Gaussian输出文件中找出轨道系数及轨道能!!(新手多谢),请帮忙标出来!!!求助]如何从下面的Gaussian输出文件中找出轨道系数及轨道能!!(新手多谢),请帮忙标出来!!!The electronic state is 1-A1.Alpha occ. eigenvalues -- -20.58265 -11.33946 -1.39265 -0.87259 -0.69715 Alpha occ. eigenvalues -- -0.63950 -0.52294 -0.44073Alpha virt. eigenvalues -- 0.13573 0.24842 0.33338 0.37329 0.73660 Alpha virt. eigenvalues -- 0.80783 0.84685 0.94689 1.10445 1.10700 Alpha virt. eigenvalues -- 1.13937 1.27145 1.33529 1.62050 1.78192 Alpha virt. eigenvalues -- 1.79416 1.99239 2.18347 2.23684 2.45514 Alpha virt. eigenvalues -- 2.64513 2.87165 2.97616 3.27576 4.09792 Alpha virt. eigenvalues -- 4.47637Molecular Orbital Coefficients1 2 3 4 5(A1)--O (A1)--O (A1)--O (A1)--O (B2)--O EIGENVALUES -- -20.58265 -11.33946 -1.39265 -0.87259 -0.697151 1 C 1S 0.00000 0.99566 -0.11060 -0.16262 0.000002 2S 0.00047 0.02675 0.20981 0.33995 0.000003 2PX 0.00000 0.00000 0.00000 0.00000 0.000004 2PY 0.00000 0.00000 0.00000 0.00000 0.420175 2PZ -0.00007 0.00066 0.17259 -0.18451 0.000006 3S -0.00024 -0.00743 0.08051 0.31309 0.000007 3PX 0.00000 0.00000 0.00000 0.00000 0.000008 3PY 0.00000 0.00000 0.00000 0.00000 0.157609 3PZ -0.00048 0.00135 -0.01160 -0.07970 0.0000010 4XX -0.00002 -0.00272 -0.01628 -0.01333 0.0000011 4YY -0.00006 -0.00202 -0.01365 0.03019 0.0000012 4ZZ -0.00074 -0.00123 0.03302 -0.00166 0.0000013 4XY 0.00000 0.00000 0.00000 0.00000 0.0000014 4XZ 0.00000 0.00000 0.00000 0.00000 0.0000015 4YZ 0.00000 0.00000 0.00000 0.00000 -0.0139416 2 O 1S 0.99472 -0.00038 -0.19672 0.08889 0.0000017 2S 0.02094 0.00025 0.44184 -0.20351 0.0000018 2PX 0.00000 0.00000 0.00000 0.00000 0.0000019 2PY 0.00000 0.00000 0.00000 0.00000 0.3212220 2PZ -0.00153 -0.00029 -0.13537 -0.14216 0.0000021 3S 0.00436 -0.00058 0.37895 -0.27048 0.0000022 3PX 0.00000 0.00000 0.00000 0.00000 0.0000023 3PY 0.00000 0.00000 0.00000 0.00000 0.1797624 3PZ 0.00006 0.00108 -0.04718 -0.06799 0.0000025 4XX -0.00418 0.00015 -0.00022 -0.00041 0.0000026 4YY -0.00383 -0.00011 -0.00073 -0.00413 0.0000027 4ZZ -0.00356 -0.00019 0.01969 0.00906 0.0000028 4XY 0.00000 0.00000 0.00000 0.00000 0.0000029 4XZ 0.00000 0.00000 0.00000 0.00000 0.0000030 4YZ 0.00000 0.00000 0.00000 0.00000 -0.0233931 3 H 1S -0.00002 -0.00020 0.03017 0.17902 0.1908232 2S -0.00013 0.00210 -0.00537 0.06479 0.1202633 4 H 1S -0.00002 -0.00020 0.03017 0.17902 -0.1908234 2S -0.00013 0.00210 -0.00537 0.06479 -0.120266 7 8 9 10(A1)--O (B1)--O (B2)--O (B1)--V (A1)--V EIGENVALUES -- -0.63950 -0.52294 -0.44073 0.13573 0.248421 1 C 1S 0.01942 0.00000 0.00000 0.00000 -0.122122 2S -0.06075 0.00000 0.00000 0.00000 0.148963 2PX 0.00000 0.32517 0.00000 0.40259 0.000004 2PY 0.00000 0.00000 -0.19811 0.00000 0.000005 2PZ -0.37597 0.00000 0.00000 0.00000 -0.210866 3S 0.03971 0.00000 0.00000 0.00000 1.980967 3PX 0.00000 0.21231 0.00000 0.71124 0.000008 3PY 0.00000 0.00000 -0.04477 0.00000 0.000009 3PZ -0.08856 0.00000 0.00000 0.00000 -0.7497710 4XX 0.00549 0.00000 0.00000 0.00000 -0.0027311 4YY 0.02734 0.00000 0.00000 0.00000 -0.0126512 4ZZ -0.01933 0.00000 0.00000 0.00000 -0.0045913 4XY 0.00000 0.00000 0.00000 0.00000 0.0000014 4XZ 0.00000 0.03558 0.00000 -0.03288 0.0000015 4YZ 0.00000 0.00000 0.06035 0.00000 0.00000Sample Text相关回复：作者: lixiaona158 发布日期: 2008-04-03EIGENVALUES 后面的数字就是这个轨道对应的能量，但是它的单位是HF,一般使的时候需要换成电子福特，用这个系数乘27.2116就可以了。
Gaussian菜鸟常见问题分析
Gaussian菜鸟常见问题分析1．检查是否有初始文件错误在命令行中加入%kJob L301 or %kJob L302如果通过则一般初始文件ok。
常见初级错误：a. 自旋多重度错误b. 变量赋值为整数c. 变量没有赋值或多重赋值d. 键角小于等于0度，大于等于180度e. 分子描述后面没有空行f. 二面角判断错误，造成两个原子距离过近g. 分子描述一行内两次参考同一原子,或参考原子共线2．SCF(自洽场)不收敛则一般是L502错误省却情况做64个cycle迭代(G03缺省128 cycles)a. 修改坐标，使之合理b. 改变初始猜 Guess=Huckel 或其他的，看Guess关键词。
c. 增加叠代次数SCFCYC=N （对小分子作计算时最好不要增加，很可能结构不合理）d. iop（5/13=1）这样忽略不收敛，继续往下做。
3．分子对称性改变a. 修改坐标，强制高对称性或放松对称性b. 给出精确的、对称性确定的角度和二面角。
如CH4的角度给到109.47122c. 放松对称性判据 Symm=loosed. 不做对称性检查iop(2/16=1) （最好加这个选项）iop(2/16=2) 则保持新的对称性来计算4．Opt时收敛的问题a. 修改坐标，使之合理b. 增加叠代次数optcyc=N5．优化过渡态，若势能面太平缓，则不好找到。
iop(1/8=10) 默认30（下一个结构和该结构的差别0.3Å），可改成10。
如果每一步都要用到小的步长，应该加opt(notrustupdate)6．在CI（组态）方法中如QCISD(T),CCSD(T),CID方法中，省却最大循环50，若出错（L913错误）解决方法：#P QCISD(maxcyc=N) 注：N≤5127．优化过渡态opt=TS (给出过渡态)opt=qst2 (给出反应物和产物)opt=qst3 (给出反应物和产物和过渡态)a. 用G03时的出错opt=ts 必须加FC (force constant)写法：opt=(TS, calcFc)or opt=(TS,calchffc)计算HF力常数，对QCISD，CCSD等方法用；or opt=(TS,modRedundant) (最好写这个)b. 如果计算采用QCISD计算（不好计算FC）则写为QCISD opt=(TS, calcHFFC) (用HF计算FC)8. 无法写大的Scratch文件RWFa. 劈裂RWF文件%rwf=loc1,size1,loc2,size2,……..,locN,-1b. 改变计算方法MP2=Direct可以少占硬盘空间c. 限制最大硬盘maxdisk=N GB，****MB,有些系统写2GB会出错，可以写2000MB9. FOPT出错原因是变量数与分子自由度数不相等。
高斯数据库异常处理代码
处理数据库异常通常涉及捕获可能的错误，然后根据情况采取适当的行动。
下面是一个简单的例子，演示如何在Python中使用SQLite和psycopg2（对于PostgreSQL）进行异常处理。
请注意，实际的数据库连接代码（如创建连接、执行查询等）没有包括在示例中，因为它们可能会根据您使用的具体数据库和驱动程序有所不同。
对于SQLite：
```
对于PostgreSQL（使用psycopg2）：
```
在这些例子中，如果查询过程中出现任何错误，程序将捕获该错误并打印一条错误消息。
然后，它将返回`None`。
最后，无论是否发生错误，都会关闭数据库连接。
这是一个好的实践，因为它可以释放系统资源。
Gaussian03技术讲座 分子坐标、基组选择和常见出错处理
分子描述
电荷 整个分子体系 所带净电荷
自旋多重度 由分子总电子自旋 在Z轴分量必须是 正数或半整数限制
分子结构 分子坐标 （内坐标或直角坐标） 连接性或其他修饰说明
如何确定分子的自旋多重度
自旋多重度是看在有外加磁场情况下，体系 可以稳定存在的微观状态数： a. 在有磁场 存在下，分子的电子总自旋在Z轴上的分量 为整数或半整数时，才能稳定存在; b. 邻近 的两个稳定状态之间Z周分量应该相差1。
例4：CO2的内坐标
三原子共线，一定需要虚原子定位. C X 1 1.0 O 1 r 2 90.0 O 1 r 2 90.0 3 180.
r=1.25
建议：一般键角大于175.度，应该加虚原子调节，否则容易造成优化中超过 180.度而出错; 或者用直角坐标优化。
混合坐标写法 从：优化的1，3-丁二烯标准方向坐标开始
2.几个过渡原子的自旋多重度
Mn 4s23d5 5个自旋平行单电子 S=2.5 自旋多重度为6; Fe 4s23d６ 4个自旋平行单电子 S=2， 自旋多重度为5；
3. Fe2的自旋多重度有许多可能，哪个是基态需要根据实验或计算
确定。 下面是其中一种可能的成键情况：
当左右两个Fe原子的未成对单电子自 旋都平行时，S=4，自旋多重度是9； 左边Fe单电子自旋向上，右边的自旋 向下时，自旋多重度为1。
例3：CH4 分子的两种写法 （Td对称性）
A： B：
C1 H2 1 r H3 1 r 2 a H4 1 r 2 a 3 b H5 1 r 2 a 3 –b
r=1.09 a=109.47122 b=120.
•原子顺序可以改变，同一结构有多种写法
1 61r 12r1a 12r1a3 b 12r1a4 b r=1.09 a=109.47122 b=120.
高斯安装流程
Linux系统Gaussian高斯的安装与出错信息以下安装方法在32位或64位的Red Hat Enterprise Linux操作系统测试过，适用的高斯版本为Gaussian 03 C02 for PC-Linux-IA32 以及g03e01-em64t 等。
一.将g03d02.tar.gz解压到 /home/userid/ 下，得到/home/userid/g03文件夹（其中userid为当前用户名）。
解压缩的命令为：tar zxvf g03_c02_lin.taz二.在Linux系统中安装Gaussian031.在/home/userid/g03/下建立scratch文件夹作为保存临时文件的目录。
2.打开bashrc文件。
方法为：打开终端，输入命令为vi /home/userid/.bashrc3.在.bashrc文件末尾加入以下语句并保存:# for Gaussian.03.C02G03ROOT=/home/userid/g03GAUSS_EXEDIR=$G03ROOTGAUSS_SCRDIR=/tmp/userid/g03LD_LIBRARY_PATH=$G03ROOT/:$LD_LIBRARY_PATHPATH=$G03ROOT/:$PATHexport G03ROOT GAUSS_EXEDIR GAUSS_SCRDIR LD_LIBRARY_PATH PATH说明：G03ROOT定义为g03解压缩后的根目录，也就是g03、l502.exe等一大堆可执行程序所在的目录；GAUSS_EXEDIR为gaussian可执行程序的路径，通常和G03ROOT相同；GAUSS_SCRDIR为存放临时文件的目录，所在的硬盘空间应当比较大，一般需要在根目录tmp或scratch下创建自己的子目录，故也可设置为/home/userid/g03/scratch；LD_LIBRARY_PATH定义gaussian运行需要的一些库函数所在的位置，一般同G03ROOT；PATH也是gaussian可执行程序的路径，但功能和GAUSS_EXEDIR变量不同。
高斯错误修改总结
A list of error messages and possible solutions -Gaussian calculations can fail with various error messages. Some error messages from .out and .log files - and possible solutions - have been compiled here to facilitate problem solving.-These are divided into:-Syntax and similar errors-语法类错误Memory and similar errors-内存类错误Convergence problems -不收敛错误Errors in solvent calculations -溶剂中的计算错误Errors in log files-错误文件-ERROR MESSAGES IN OUTPUT FILES-Syntax and similar errors:End of ZSymb.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe Solution: The blank line after the coordinate section in the .inp missing. (输入文件空行丢失) Unrecognized layer "X".-（不识别层X）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exeSolution: Error due to syntax error(s) in coordinate section (check carefully). If error is "^M", it is caused by DOS end-of-line characters (e.g. if coordinates were written under Windows). Remove ^M from line ends using e.g. emacs. To process .inp files from command line, use sed -i 's/^M//' (Important: command does not work if ^M is written as characters - generate ^M on command line using ctrl-V ctrl-M).-QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.-Solution: Check .inp carefully for syntax errors in keywords -RdChkP: Unable to locate IRWF=0 Number= 522.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or-FileIO operation on non-existent file.-[...] Error termination in NtrErr:-NtrErr Called from : Operation on .chk specified (e.g. geom=check, opt=restart),but .chk was not found. Check that:-%chk= was specifed in .inp-.chk has the same name as .inp-.chk is in the same directory as .inp -run script transports .chk to temporary folder upon job start. Run scripts downloaded here should do this. -The combination of multiplicity N and M electrons is impossible.-（多重性）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exeSolution: Either the charge or the multiplicity of the molecule was not specified correctlyin .inp.-（电荷和多重性指定错误）Memory and similar errors: Out-of-memory error in routine RdGeom-1 (IEnd= 1200001 MxCore= 2500)-Use %mem=N MW to provide the minimum amount of memory required to complete this step-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe or-Not enough memory to run CalDSu, short by 1000000 words.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or-[...] allocation failure: -（表示配分失败）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l1502.exe Solution: Specify more memory in .inp (%mem=Nmb). Possibly, also increase pvmem value in run script. Especially solvent calculations can exhibit allocation failures and explicit amounts of memory should be specified.-galloc: could not allocate memory.-（无法分配内存）Solution: The %mem value in .inp is higher than pvmem value in run script. Increase pvmem or decrease %mem. -Probably out of disk space(磁盘空间). Write error in NtrExt1 Solution: /scratch space is most likely full. Delete old files in temporary folder. -Convergence problems: Density matrix is not changing but DIIS error= 1.32D-06 CofLast= 1.18D-02.-（收敛问题）The SCF is confused. Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exel Solution: Problem with DIIS. Turn it off completely, e.g. using SCF=qc, or partly by usingSCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be used (see SCF keyword). -Convergence criterion not met. SCF Done: E(RHF) = NNNNNNN A.U. after 129 cycles -[...] Convergence failure -- run terminated. Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe Solution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved. Possible solution: In the route section of input file, specify SCF=(MaxCycle=N), where N is the number of steps per SCF cycles. Alternatively, turn of DIIS (e.g. by SCF=qc) (see SCF keyword).--Problem with the distance matrix.-（距离矩阵）Error termination via Lnk1e in /pkg/gaussian/g03/l202.exe Solution: Try to restart optimization from a different input geometry. -（重新不同几何异构体的输入优化）New curvilinear step not converged（新曲线步骤不收敛）. Error imposing constraints-Error termination via Lnk1e in /pkg/gaussian/g03/l103.exe-Solution: Problem with constrained coordinates (e.g. in OPT=modredun calculation). Try to restart optimization from a slightly different input geometry. -（一种稍微不同的输入几何）-Optimization stopped. -- Number of steps exceeded, NStep= N-[..] Error termination request processed by link 9999.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l9999.exe Solution: Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.--Errors in solvent calculations: AdVTs1: ISph= 2543 is engulfed by JSph= 2544 but Ae( 2543) is not yet zero!-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exe Solution: Problem is related to building of the cavity in solvent calculations（溶剂效应优化计算错误）. One possible solution is to change the cavity（腔） model (default in g03 is UAO, can be changed by adding RADII keyword in section below coordinates in the .inp file, e.g. RADII=UFF, see SCRF keyword).--Hydrogen X has 2 bounds. Keep it explicit at all point on the-potential energy surface to get meaningful results.Solution: In UAO cavity model, spheres are placed on groups of atoms, with hydrogens assigned to the heavy atom, they are bound to. If assignment fails (e.g. because heavy atom-H bond is elongated), cavity building fails. Possible solutions: a) use cavity model that also assigns spheres to hydrogens (e.g. RADII=UFF) or b) Assign a sphere explicity on problematic H atom (use SPHEREONH=N, see SCRF keyword)--ERROR MESSAGES IN LOGFILES =>> PBS: job killed: wall time N exceeded limit M-signal number 15 received. Solution: Job did not finish within specified wall time. Retrieve .out and .chk files from temporary folder /global/work/$USER/$JOB (or $PBS_JOBID) and restart calculation if possible (using e.g. opt=restart or scf=restart). -cp: cannot stat $JOB.inp: No such directory Solution: The .inp not in the directory from where the job was submitted (or its name was misspelled during submission. If error reads: cp: cannot stat $JOB .inp .inp, the .inp submitted with extension).-ntsnet: unable to schedule the minimum N workers Solution: The value of %N proc Linda=N in the .inp higher than the number of nodes asked for during submission. Make sure these values match.Connection refused [...] died without ever signing in-Sign in timed out after 0 worker connections. Did not reach minimum (N), shutting downSolution: Error appears if you run parallel calculations but did not add this your $HOME directory: .tsnet.config containing only the line: Tsnet.Node.lindarsharg: ssh (see also guidelines for submission). -Density matrix is not changing but DIIS error - Suggested solutions1/- SCF=qc will probably solve the problem, albeit at a cost- Change the SCF converger to either SD, Quadratic or Fermi2/- lower the symmetry of optimize with and optimizewith the "nosymm" keywordI solved the problem using a variation on the first suggestion. Normally the scf took less than 80 cycles to converge. So i used scf=(Maxconventionalcycles=100,xqc) which resulted in a good compromise between using scf=qc and optimisation speed.In the case of the DIIS error the scf always took more than 100 cycles before the error,so by adding scf=(Maxconventionalcycles=100,xqc) the scf switched to qc after 100 cycles in the standard DIIS mode.l9999错误是优化圈数不够，把out文件保存成gjf，修改后接着优化。
gauss常见错误
gauss常见错误最初级错误1. 自旋多重度错误2. 变量赋值为整数3. 变量没有赋值4. 键角小于等于0度，大于等于180度5. 分子描述后面没有空行6. 二面角判断错误，造成两个原子距离过近7. 分子描述一行内两次参考同一原子,或参考原子共线运行出错1. 自洽场不收敛 SCFa. 修改坐标，使之合理b. 改变初始猜 Guessc. 增加叠代次数SCFCYC=Nd. iop（5/13=1）2. 分子对称性改变a. 修改坐标，强制高对称性或放松对称性b. 给出精确的、对称性确定的角度和二面角c. 放松对称性判据 Symm=loosed. 不做对称性检查iop(2/16=1)3. 无法写大的Scratch文件RWFa. 劈裂RWF文件%rwf=loc1,size1,loc2,size2,……..,locN,-1b. 改变计算方法MP2=Direct可以少占硬盘空间c. 限制最大硬盘maxdisk=N GB4. FOPT出错原因是变量数与分子自由度数不相等。
可用POPT 或直接用OPT5. 优化过渡态只能做一个STEP 原因是负本征数目不对添加iop （1/11）=16. 组态相互作用计算中相关能叠代次数不够，增加叠代次数QCISD（Maxcyc=N）Default.Rou设置在Scratch文件夹中的Default.Rou文件中设置G03程序运行的省缺参数：-M- 200MW-P- 4-#- MaxDisk=10GB-#- SCF=Conventional or Direct-#- MP2=NoDirect or Direct-#- OPTCYC=200-#- SCFCYC=200-#- IOPs 设置如iop（2/16=1）Default.Rou设置中的冲突Default route: MaxDisk=2GB SCF=Direct MP2=Direct OPTCYC=200 SCFcyc=100 iop(2/16=1) iop(5/13=1)------------------# ccsd/6-31G** opt------------------L903/L905 and L906 can only do MP2.问题在于，ＭP2=Direct！去掉这个设置，CCSD的作业就能进行了。
高斯错误修改总结讲解
A list of error messages and possible solutions -Gaussian calculations can fail with various error messages. Some error messages from .out and .log files - and possible solutions - have been compiled here to facilitate problem solving.-These are divided into:-Syntax and similar errors-语法类错误Memory and similar errors-内存类错误Convergence problems -不收敛错误Errors in solvent calculations -溶剂中的计算错误Errors in log files-错误文件-ERROR MESSAGES IN OUTPUT FILES-Syntax and similar errors:End of file in ZSymb.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe Solution: The blank line after the coordinate section in the .inp file is missing. (输入文件空行丢失)Unrecognized layer "X".-（不识别层X）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exeSolution: Error due to syntax error(s) in coordinate section (check carefully). If error is "^M", it is caused by DOS end-of-line characters (e.g. if coordinates were written under Windows). Remove ^M from line ends using e.g. emacs. To process .inp files from command line, use sed -i 's/^M//' File.inp (Important: command does not work if ^M is written as characters - generate ^M on command line using ctrl-V ctrl-M).-QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.-Solution: Check .inp carefully for syntax errors in keywords -RdChkP: Unable to locate IRWF=0 Number= 522.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or-FileIO operation on non-existent file.-[...] Error termination in NtrErr:-NtrErr Called from FileIO.Solution: Operation on .chk file was specified (e.g.geom=check, opt=restart), but .chk was not found. Check that:-%chk= was specifed in .inp-.chk has the same name as .inp-.chk is in the same directory as .inp -run script transports .chk to temporary folder upon job start. Run scripts downloaded here should do this. -The combination of multiplicity N and M electrons is impossible.-（多重性）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exeSolution: Either the charge or the multiplicity of the molecule was not specified correctlyin .inp.-（电荷和多重性指定错误）Memory and similar errors: Out-of-memory error in routine RdGeom-1 (IEnd= 1200001 MxCore= 2500)-Use %mem=N MW to provide the minimum amount of memory required to complete this step-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe or-Not enough memory to run CalDSu, short by 1000000 words.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or-[...] allocation failure: -（表示配分失败）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l1502.exe Solution: Specify more memory in .inp (%mem=Nmb). Possibly, also increase pvmem value in run script. Especially solvent calculations can exhibit allocation failures and explicit amounts of memory should be specified.-galloc: could not allocate memory.-（无法分配内存）Solution: The %mem value in .inp is higher than pvmem value in run script. Increase pvmem or decrease %mem. -Probably out of disk space(磁盘空间). Write error in NtrExt1 Solution: /scratch space is most likely full. Delete old files in temporary folder. -Convergence problems: Density matrix is not changing but DIIS error= 1.32D-06 CofLast= 1.18D-02.-（收敛问题）The SCF is confused. Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exel Solution: Problem with DIIS. Turn it off completely, e.g. using SCF=qc, or partly by usingSCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be used (see SCF keyword). -Convergence criterion not met. SCF Done: E(RHF) = NNNNNNN A.U. after 129 cycles -[...] Convergence failure -- run terminated. Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe Solution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved. Possible solution: In the route section of input file, specify SCF=(MaxCycle=N), where N is the number of steps per SCF cycles. Alternatively, turn of DIIS (e.g. by SCF=qc) (see SCF keyword).--Problem with the distance matrix.-（距离矩阵）Error termination via Lnk1e in /pkg/gaussian/g03/l202.exe Solution: Try to restart optimization from a different input geometry. -（重新不同几何异构体的输入优化）New curvilinear step not converged（新曲线步骤不收敛）. Error imposing constraints-Error termination via Lnk1e in /pkg/gaussian/g03/l103.exe-Solution: Problem with constrained coordinates (e.g. in OPT=modredun calculation). Try to restart optimization from a slightly different input geometry. -（一种稍微不同的输入几何）-Optimization stopped. -- Number of steps exceeded, NStep= N-[..] Error termination request processed by link 9999.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l9999.exe Solution: Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.--Errors in solvent calculations: AdVTs1: ISph= 2543 is engulfed by JSph= 2544 but Ae( 2543) is not yet zero!-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exe Solution: Problem is related to building of the cavity in solvent calculations（溶剂效应优化计算错误）. One possible solution is to change the cavity（腔） model (default in g03 is UAO, can be changed by adding RADII keyword in section below coordinates in the .inp file, e.g. RADII=UFF, see SCRF keyword).--Hydrogen X has 2 bounds. Keep it explicit at all point on the-potential energy surface to get meaningful results.Solution: In UAO cavity model, spheres are placed on groups of atoms, with hydrogens assigned to the heavy atom, they are bound to. If assignment fails (e.g. because heavy atom-H bond is elongated), cavity building fails. Possible solutions: a) use cavity model that also assigns spheres to hydrogens (e.g. RADII=UFF) or b) Assign a sphere explicity on problematic H atom (use SPHEREONH=N, see SCRF keyword)--ERROR MESSAGES IN LOGFILES =>> PBS: job killed: wall time N exceeded limit M-signal number 15 received. Solution: Job did not finish within specified wall time. Retrieve .out and .chk files from temporary folder /global/work/$USER/$JOB (or $PBS_JOBID) and restart calculation if possible (using e.g. opt=restart or scf=restart). -cp: cannot stat $JOB.inp: No such file or directory Solution: The .inp file is not in the directory from where the job was submitted (or its name was misspelled during submission. If error reads: cp: cannot stat $JOB .inp .inp, the .inp file was submitted with extension).-ntsnet: unable to schedule the minimum N workers Solution: The value of %N proc Linda=N in the .inp file is higher than the number of nodes asked for during submission. Make sure these values match.Connection refused [...] died without ever signing in-Sign in timed out after 0 worker connections. Did not reach minimum (N), shutting downSolution: Error appears if you run parallel calculations but did not add this file to your $HOME directory: .tsnet.config containing only the line: Tsnet.Node.lindarsharg: ssh (see also guidelines for submission). -Density matrix is not changing but DIIS error - Suggested solutions1/- SCF=qc will probably solve the problem, albeit at a cost- Change the SCF converger to either SD, Quadratic or Fermi2/- lower the symmetry of optimize with and optimizewith the "nosymm" keywordI solved the problem using a variation on the first suggestion. Normally the scf took less than 80 cycles to converge. So i used scf=(Maxconventionalcycles=100,xqc) which resulted in a good compromise between using scf=qc and optimisation speed.In the case of the DIIS error the scf always took more than 100 cycles before the error,so by adding scf=(Maxconventionalcycles=100,xqc) the scf switched to qc after 100 cycles in the standard DIIS mode.l9999错误是优化圈数不够，把out文件保存成gjf，修改后接着优化。
Gaussian03技术讲座 分子坐标、基组选择和常见出错处理
1.82600000 -0.419403200
0.713500000 -0.456818500
0.102100000
1.10350480
S 1 1.00
0.363000000E-01 1.00000000
P 3 1.00
h
34
19.4800000 -0.470282000E-01
2.38900000 0.624884100
0.962800000 0.587636100
D 1 1.00
0.226200000
1.00000000
b.其他光谱数据 1. 微波波谱测量 2. 振-转光谱数据
h
9
手写内坐标的建立
例1：NH3（不考虑对称性）
•N
将第一个原子放在坐标原点 三个原子
• H 1 r1
将第二个原子放在Z轴上 确定右手
• H 1 r2 2 a2
将第三个原子放在Z-X平面上 直角坐标
• H 1 r3 2 a3 3 b3
根据右手定则确定Y轴位置
6
0 0.325869 1.823153 0.000000
6
0 -0.325869 -1.823153 0.000000
1
0 -1.416515 0.645244 0.000000
1
0 1.416515 -0.645244 0.000000
1
0 1.412852 1.870022 0.000000
1
Gaussian03技术讲座
分子坐标、基组选择和常见出错处理
张祥 北京宏剑讯科软件技术有限公司
h
1
G03W 输入界面
h
2
基本输入命令： LinK 0 命令
高斯使用中的问题汇总
⾼斯使⽤中的问题汇总如何从下⾯的Gaussian输出⽂件中找出轨道系数及轨道能!!(新⼿多谢),请帮忙标出来求助]如何从下⾯的Gaussian输出⽂件中找出轨道系数及轨道能!!(新⼿多谢),请帮忙标出来The electronic state is 1-A1.Alpha occ. eigenvalues -- -20.58265 -11.33946 -1.39265 -0.87259 -0.69715 Alpha occ. eigenvalues -- -0.63950 -0.52294 -0.44073Alpha virt. eigenvalues -- 0.13573 0.24842 0.33338 0.37329 0.73660 Alpha virt. eigenvalues -- 0.80783 0.84685 0.94689 1.10445 1.10700 Alpha virt. eigenvalues -- 1.13937 1.27145 1.33529 1.62050 1.78192 Alpha virt. eigenvalues -- 1.79416 1.99239 2.18347 2.23684 2.45514 Alpha virt. eigenvalues -- 2.64513 2.87165 2.97616 3.27576 4.09792 Alpha virt. eigenvalues -- 4.47637Molecular Orbital Coefficients1 2 3 4 5(A1)--O (A1)--O (A1)--O (A1)--O (B2)--O EIGENVALUES -- -20.58265 -11.33946 -1.39265 -0.87259 -0.697151 1 C 1S 0.00000 0.99566 -0.11060 -0.16262 0.000002 2S 0.00047 0.02675 0.20981 0.33995 0.000003 2PX 0.00000 0.00000 0.00000 0.00000 0.000004 2PY 0.00000 0.00000 0.00000 0.00000 0.420175 2PZ -0.00007 0.00066 0.17259 -0.18451 0.000006 3S -0.00024 -0.00743 0.08051 0.31309 0.000007 3PX 0.00000 0.00000 0.00000 0.00000 0.000008 3PY 0.00000 0.00000 0.00000 0.00000 0.157609 3PZ -0.00048 0.00135 -0.01160 -0.07970 0.0000010 4XX -0.00002 -0.00272 -0.01628 -0.01333 0.0000011 4YY -0.00006 -0.00202 -0.01365 0.03019 0.0000012 4ZZ -0.00074 -0.00123 0.03302 -0.00166 0.0000013 4XY 0.00000 0.00000 0.00000 0.00000 0.0000014 4XZ 0.00000 0.00000 0.00000 0.00000 0.0000015 4YZ 0.00000 0.00000 0.00000 0.00000 -0.0139416 2 O 1S 0.99472 -0.00038 -0.19672 0.08889 0.0000017 2S 0.02094 0.00025 0.44184 -0.20351 0.0000018 2PX 0.00000 0.00000 0.00000 0.00000 0.0000019 2PY 0.00000 0.00000 0.00000 0.00000 0.3212220 2PZ -0.00153 -0.00029 -0.13537 -0.14216 0.0000021 3S 0.00436 -0.00058 0.37895 -0.27048 0.0000022 3PX 0.00000 0.00000 0.00000 0.00000 0.0000023 3PY 0.00000 0.00000 0.00000 0.00000 0.1797624 3PZ 0.00006 0.00108 -0.04718 -0.06799 0.0000025 4XX -0.00418 0.00015 -0.00022 -0.00041 0.0000026 4YY -0.00383 -0.00011 -0.00073 -0.00413 0.0000027 4ZZ -0.00356 -0.00019 0.01969 0.00906 0.0000028 4XY 0.00000 0.00000 0.00000 0.00000 0.0000029 4XZ 0.00000 0.00000 0.00000 0.00000 0.0000030 4YZ 0.00000 0.00000 0.00000 0.00000 -0.0233931 3 H 1S -0.00002 -0.00020 0.03017 0.17902 0.1908232 2S -0.00013 0.00210 -0.00537 0.06479 0.1202633 4 H 1S -0.00002 -0.00020 0.03017 0.17902 -0.1908234 2S -0.00013 0.00210 -0.00537 0.06479 -0.120266 7 8 9 10(A1)--O (B1)--O (B2)--O (B1)--V (A1)--V EIGENVALUES -- -0.63950 -0.52294 -0.44073 0.13573 0.248421 1 C 1S 0.01942 0.00000 0.00000 0.00000 -0.122122 2S -0.06075 0.00000 0.00000 0.00000 0.148963 2PX 0.00000 0.32517 0.00000 0.40259 0.000004 2PY 0.00000 0.00000 -0.19811 0.00000 0.000005 2PZ -0.37597 0.00000 0.00000 0.00000 -0.210866 3S 0.03971 0.00000 0.00000 0.00000 1.980967 3PX 0.00000 0.21231 0.00000 0.71124 0.000008 3PY 0.00000 0.00000 -0.04477 0.00000 0.000009 3PZ -0.08856 0.00000 0.00000 0.00000 -0.7497710 4XX 0.00549 0.00000 0.00000 0.00000 -0.0027311 4YY 0.02734 0.00000 0.00000 0.00000 -0.0126512 4ZZ -0.01933 0.00000 0.00000 0.00000 -0.0045913 4XY 0.00000 0.00000 0.00000 0.00000 0.0000014 4XZ 0.00000 0.03558 0.00000 -0.03288 0.0000015 4YZ 0.00000 0.00000 0.06035 0.00000 0.00000Sample Text相关回复：作者: lixiaona158 发布⽇期: 2008-04-03EIGENVALUES 后⾯的数字就是这个轨道对应的能量，但是它的单位是HF,⼀般使的时候需要换成电⼦福特，⽤这个系数乘27.2116就可以了。
高斯常见问题
一、混合基组#p b3lyp/GenECP opt Gen 自己在输入文件末尾定义基组，ECP 使用赝势空行g03 opt空行0 1... ...... ...空行C H O 0 碳氢氧数字0 GEN6-31G** 基组名**** 结束符号Ru P Cl 0 Ru P Cl 数字0 GENLanl2dz 基组名**** 结束符号空行Ru P Cl 0 Ru P Cl 数字0 ECPLanl2dz 基组=====================建议你查看GEN 关键字。
上述，如不加ECP亦可。
二、出现错误提醒:（一）出现名言提示，表明是正常结束的；l9999终止，是因为循环次数不够。
建议用optcyc=100-999增加循环；或者把输出结果做为输入结构再次优化！1、是我感觉你要是maxcycle=200还是999死的话，就减小一下步长试试，可能会有用的！maxstep=12、该先看下收敛指标是不是很接近了，如果很接近就继续做（读chk）或取出最后一个坐标继续算，如果相差很远，可以加非线形实验下，再一个就是加大循环，缩短步长。
（二）L202是重新定位坐标，计算对称性，检查变量的，它出错应该就是输入结构有问题。
三、过渡态寻找过渡态的时候,可以用TS,QST2 和QST3 方法,那一种方法的效果更好一些?”取决于计算前所拥有的信息量。
当然，信息越多，结果越有把握。
所以，QST3 最有把握。
如果没有任何初始信息，那就没有什么选择了。
“我想不同的输入方法肯定不会产生一样的结果，那输入过程中限制它们间相对位置的条件是什么呢？”如果输入不同会导致结果不同，那么应当全面考虑。
首先可以用化学知识筛选。
如果此后仍有多种可能性，就应当通过计算比较。
我算过的用HF方法虚频超过1000，而用DFT只要100-300.所以说方法很重要。
但是，只要你找到的TS虚频与反应的方向一致并且IRC已经验证，这个TS就是可信的。
虚频也不能太小，比如小于100.过渡态与你的产物相差甚远说明在这条反应路径上还有过渡态你没有找到在优化过渡态的时候圈数设为100，步长5，怎么输入opt（TS，calcFC，maxcyc=100，maxstep=5）是这样寻找过渡态不是一件容易的事（对于我和大多数刚涉及量化的人来说），因此我希望通过写这个经验小结能对大家有些帮助。
高斯常见错误
近来一直在学习高斯，因为不精通常遇到各种错误。
结合自学的东西和查阅的资料总结出来一些错误，希望对和我一样的高斯初学者有所帮助。
1、Q：Error termination in NtrErr: ntran open failure returned to fopen. Segmentation faultE：Can't open a file.2、Q：Internal consistency error detected in FileIO for unit 1I= 4 J=0 I Fail= 1.E：Gaussian is limited to 16 GB of scratch space on the 32-bit nodes.3、Q:Out-of-memory error in routine UFChkP (IEnd= 12292175MxCore= 6291456)Use %Mem=12MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e at Thu Feb 2 13:05:32 2006.E efault memory (6 MW, set in $GAUSS_MEMDEF) is too small for unfchk.4、Q：galloc: could not allocate memory.: Resource temporarily unavailableor Out-of-memory error in routine...or End of file in GetChg. Error termination via Lnk1e ...E：Not enough memory.5、Q：IMax=3 JMax=2 DiffMx= 0.00D+00Unable to allocate space to process matrices in G2DrvN:NAtomX= 58 NBasis= 762 NBas6D= 762 MDV1= 6291106 MinMem= 105955841.E：Gaussian has 6 MW free memory (MDV1) but requires at least 106 MW (MinMem).6、Q;Estimate disk for full transformation -677255533 words. Semi-Direct transformation. Bad length for file.E:MaxDisk has been set too low.7、Q:Error termination in NtrErr:NtrErr Called from FileIO.E：The calculation has exceeded the maximum limit of maxcyc.8、Q:Erroneous read. Read 0 instead of 6258688. fd = 4 g_readE：Disk quota or disk size exceeded. Could also be disk failure or NFS timeout.9、Q：Erroneous write. Write 8192 instead of 12288. fd = 4E：Disk quota or disk size exceeded. Could also be disk failure or NFS10、Q：orig len = 12288 left = 12288 g_writeE：timeout11、另有link错误：如：Error termination request processed by link 9999对于优化不收敛,即L9999错误，实际上是在规定的步数内没有完成优化，即还没有找到极小值点。
高斯错误修改总结#精选.
A list of error messages and possible solutions -Gaussian calculations can fail with various error messages. Some error messages from .out and .log files - and possible solutions - have been compiled here to facilitate problem solving.-These are divided into:-Syntax and similar errors-语法类错误Memory and similar errors-内存类错误Convergence problems -不收敛错误Errors in solvent calculations -溶剂中的计算错误Errors in log files-错误文件-ERROR MESSAGES IN OUTPUT FILES-Syntax and similar errors:End of file in ZSymb.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe Solution: The blank line after the coordinate section in the .inp file is missing. (输入文件空行丢失)Unrecognized layer "X".-（不识别层X）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exeSolution: Error due to syntax error(s) in coordinate section (check carefully). If error is "^M", it is caused by DOS end-of-line characters (e.g. if coordinates were written under Windows). Remove ^M from line ends using e.g. emacs. To process .inp files from command line, use sed -i 's/^M//' File.inp (Important: command does not work if ^M is written as characters - generate ^M on command line using ctrl-V ctrl-M).-QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.-Solution: Check .inp carefully for syntax errors in keywords -RdChkP: Unable to locate IRWF=0 Number= 522.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or-FileIO operation on non-existent file.-[...] Error termination in NtrErr:-NtrErr Called from FileIO.Solution: Operation on .chk file was specified (e.g.geom=check, opt=restart), but .chk was not found. Check that:-%chk= was specifed in .inp-.chk has the same name as .inp-.chk is in the same directory as .inp -run script transports .chk to temporary folder upon job start. Run scripts downloaded here should do this. -The combination of multiplicity N and M electrons is impossible.-（多重性）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exeSolution: Either the charge or the multiplicity of the molecule was not specified correctlyin .inp.-（电荷和多重性指定错误）Memory and similar errors: Out-of-memory error in routine RdGeom-1 (IEnd= 1200001 MxCore= 2500)-Use %mem=N MW to provide the minimum amount of memory required to complete this step-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l101.exe or-Not enough memory to run CalDSu, short by 1000000 words.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l401.exe or-[...] allocation failure: -（表示配分失败）Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l1502.exe Solution: Specify more memory in .inp (%mem=Nmb). Possibly, also increase pvmem value in run script. Especially solvent calculations can exhibit allocation failures and explicit amounts of memory should be specified.-galloc: could not allocate memory.-（无法分配内存）Solution: The %mem value in .inp is higher than pvmem value in run script. Increase pvmem or decrease %mem. -Probably out of disk space(磁盘空间). Write error in NtrExt1 Solution: /scratch space is most likely full. Delete old files in temporary folder. -Convergence problems: Density matrix is not changing but DIIS error= 1.32D-06 CofLast= 1.18D-02.-（收敛问题）The SCF is confused. Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exel Solution: Problem with DIIS. Turn it off completely, e.g. using SCF=qc, or partly by usingSCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be used (see SCF keyword). -Convergence criterion not met. SCF Done: E(RHF) = NNNNNNN A.U. after 129 cycles -[...] Convergence failure -- run terminated. Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe Solution: One SCF cycle has a default of maximum 128 steps, and this was exceeded without convergence achieved. Possible solution: In the route section of input file, specify SCF=(MaxCycle=N), where N is the number of steps per SCF cycles. Alternatively, turn of DIIS (e.g. by SCF=qc) (see SCF keyword).--Problem with the distance matrix.-（距离矩阵）Error termination via Lnk1e in /pkg/gaussian/g03/l202.exe Solution: Try to restart optimization from a different input geometry. -（重新不同几何异构体的输入优化）New curvilinear step not converged（新曲线步骤不收敛）. Error imposing constraints-Error termination via Lnk1e in /pkg/gaussian/g03/l103.exe-Solution: Problem with constrained coordinates (e.g. in OPT=modredun calculation). Try to restart optimization from a slightly different input geometry. -（一种稍微不同的输入几何）-Optimization stopped. -- Number of steps exceeded, NStep= N-[..] Error termination request processed by link 9999.-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l9999.exe Solution: Maximum number of optimization steps is twice the number of variables to be optimized. Try increasing the value by specifying OPT=(MaxCycle=N) in .inp file, where N is the number of optimization steps (see OPT keyword). Alternatively, try to start optimization from different geometry.--Errors in solvent calculations: AdVTs1: ISph= 2543 is engulfed by JSph= 2544 but Ae( 2543) is not yet zero!-Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/l301.exe Solution: Problem is related to building of the cavity in solvent calculations（溶剂效应优化计算错误）. One possible solution is to change the cavity（腔） model (default in g03is UAO, can be changed by adding RADII keyword in section below coordinates in the .inp file, e.g. RADII=UFF, see SCRF keyword).--Hydrogen X has 2 bounds. Keep it explicit at all point on the-potential energy surface to get meaningful results.Solution: In UAO cavity model, spheres are placed on groups of atoms, with hydrogens assigned to the heavy atom, they are bound to. If assignment fails (e.g. because heavy atom-H bond is elongated), cavity building fails. Possible solutions: a) use cavity model that also assigns spheres to hydrogens (e.g. RADII=UFF) or b) Assign a sphere explicity on problematic H atom (use SPHEREONH=N, see SCRF keyword)--ERROR MESSAGES IN LOGFILES =>> PBS: job killed: wall time N exceeded limit M-signal number 15 received. Solution: Job did not finish within specified wall time. Retrieve .out and .chk files from temporary folder /global/work/$USER/$JOB (or $PBS_JOBID) and restart calculation if possible (using e.g. opt=restart or scf=restart). -cp: cannot stat $JOB.inp: No such file or directory Solution: The .inp file is not in the directory from where the job was submitted (or its name was misspelled during submission. If error reads: cp: cannot stat $JOB .inp .inp, the .inp file was submitted with extension).-ntsnet: unable to schedule the minimum N workers Solution: The value of %N proc Linda=N in the .inp file is higher than the number of nodes asked for during submission. Make sure these values match.Connection refused [...] died without ever signing in-Sign in timed out after 0 worker connections. Did not reach minimum (N), shutting downSolution: Error appears if you run parallel calculations but did not add this file to your $HOME directory: .tsnet.config containing only the line: Tsnet.Node.lindarsharg: ssh (see also guidelines for submission). -Density matrix is not changing but DIIS error - Suggested solutions1/- SCF=qc will probably solve the problem, albeit at a cost- Change the SCF converger to either SD, Quadratic or Fermi2/- lower the symmetry of optimize with and optimizewith the "nosymm" keywordI solved the problem using a variation on the first suggestion. Normally the scf took less than 80 cycles to converge. So i used scf=(Maxconventionalcycles=100,xqc) which resulted in a good compromise between using scf=qc and optimisation speed.In the case of the DIIS error the scf always took more than 100 cycles before the error, so by adding scf=(Maxconventionalcycles=100,xqc) the scf switched to qc after 100 cycles in the standard DIIS mode.l9999错误是优化圈数不够，把out文件保存成gjf，修改后接着优化。
高斯错误修改总结
A list of error messages and possible solutionsGaussian calculations can fail with various error messages.Some error messages from.out and.log files-and possible solutions-have been compiled here to facilitate problem solving.-These are divided into:-Syntax and similar errors-语法类错误Memory and similar errors-内存类错误Convergence problems-不收敛错误Errors in solvent calculations-溶剂中的计算错误Errors in log files-错误文件-ERROR MESSAGES IN OUTPUT FILES-Syntax and similar errors:End of file in ZSymb.Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/l101.ex e Solution: The blank line after the coordinate section in the.inp file is missing.(输入文件空行丢失)Unrecognized layer"X".-（不识别层X）Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/l101.exeSolution: Error due to syntax error(s)in coordinate section(check carefully).If error is"^M",it is caused by DOS end-of-line characters(e.g.if coordinates were written under Windows).Remove^M from line ends using e.g.emacs.To process.inp files from command line,use sed-i's/^M//'File.inp(Important:command does not work if^M is written as characters-generate^M on command line using ctrl-V ctrl-M).-QPERR---A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.-Solution:Check.inp carefully for syntax errors in keywordsRdChkP:Unable to locate IRWF=0Number=522.-Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/l401.exe or-FileIO operation on non-existent file.-[...]Error termination in NtrErr:NtrErr Called from FileIO.Solution:Operation on.chk file was specified(e.g. geom=check,opt=restart),but.chk was not found.Check that:-%chk=was specifed in.inp-.chk has the same name as.inp-.chk is in the same directory as.inp-run script transports.chk to temporary folder upon job start.Run scripts downloaded here should do this.-The combination of multiplicity N and M electrons is impossible.-（多重性）Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/l301.exeSolution: Either the charge or the multiplicity of the molecule was not specified correctly in.inp.-（电荷和多重性指定错误）Memory and similar errors:Out-of-memory error in routine RdGeom-1(IEnd= 1200001MxCore=2500)-Use%mem=N MW to provide the minimum amount of memory required to complete this step-Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/l101.exe or-Not enough memory to run CalDSu,short by1000000words.-Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/l401.exe or-[...]allocation failure:-（表示配分失败）Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/l1502.exe Solution: Specify more memory in.inp(%mem=Nmb).Possibly,also increase pvmem value in run script.Especially solvent calculations can exhibit allocation failures and explicit amounts of memory should be specified.-galloc:could not allocate memory.-（无法分配内存）Solution:The%mem value in.inp is higher than pvmem value in run scrip t. Increase pvmem or decrease%mem.-Probably out of disk space(磁盘空间).Write error in NtrExt1Solution:/scratch space is most likely full.Delete old files in temporary folder.-Convergence problems:Density matrix is not changing but DIIS error=1.32D-06 CofLast=1.18D-02.-（收敛问题）The SCF is confused.Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe l Solution:Problem with DIIS. Turn it off completely,ing SCF=qc,or partly by usingSCF=(maxconventionalcycles=N,xqc),where N is the number of steps DIIS should be used(see SCF keyword).Convergence criterion not met.SCF Done:E(RHF)=NNNNNNN A.U.after129 cycles-[...]Convergence failure--run terminated.Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/linda-exe/l502.exe Solution:One SCF cycle has a default of maximum128steps,and this was exceeded without convergence achieved. Possible solution:In the route section of input file,specify SCF=(MaxCycle=N), where N is the number of steps per SCF cycles.Alternatively,turn of DIIS(e.g.by SCF=qc)(see SCF keyword).--Problem with the distance matrix.（距离矩阵）Error termination via Lnk1e in/pkg/gaussian/g03/l202.exe Solution:Try to restart optimization from a different input geometr y.-（重新不同几何异构体的输入优化）New curvilinear step not converged（新曲线步骤不收敛）.Error imposing constraints-Error termination via Lnk1e in/pkg/gaussian/g03/l103.exe-Solution:Problem with constrained coordinates(e.g.in OPT=modredun calculation).Try to restart optimization from a slightly different input geometry.-（一种稍微不同的输入几何）-opt=cartesianOptimization stopped.--Number of steps exceeded,NStep=N-[..]Error termination request processed by link9999.-Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/l9999.exe Solution: Maximum number of optimization steps is twice the number of variables to be optimized.Try increasing the value by specifying OPT=(MaxCycle=N)in.inp file, where N is the number of optimization steps(see OPT keyword).Alternatively,try to start optimization from different geometry.--Errors in solvent calculations:AdVTs1:ISph=2543is engulfed by JSph=2544but Ae(2543)is not yet zero!-Error termination via Lnk1e in/global/apps/gaussian/g03.e01/g03/l301.exe Solution: Problem is related to building of the cavity in solvent calculations（溶剂效应优化计算错误）.One possible solution is to change the cavity（腔）model(default in g03is UAO,can be changed by adding RADII keyword in section below coordinates in the.inp file,e.g.RADII=UFF,see SCRF keyword).--Hydrogen X has2bounds.Keep it explicit at all point on the-potential energy surface to get meaningful results.Solution:In UAO cavity model, spheres are placed on groups of atoms,with hydrogens assigned to the heavy atom, they are bound to.If assignment fails(e.g.because heavy atom-H bond is elongated), cavity building fails.Possible solutions:a)use cavity model that also assigns spheres to hydrogens(e.g.RADII=UFF)or b)Assign a sphere explicity on problematic H atom(use SPHEREONH=N,see SCRF keyword)--ERROR MESSAGES IN LOGFILES=>>PBS:job killed:wall time N exceeded limit M-signal number15received.Solution:Job did not finish within specified wall time. Retrieve.out and.chk files from temporary folder/global/work/$USER/$JOB(or $PBS_JOBID)and restart calculation if possible(using e.g.opt=restart orscf=restart).-cp:cannot stat$JOB.inp:No such file or directory Solution:The.inp file is not in the directory from where the job was submitted(or its name was misspelled during submission.If error reads:cp:cannot stat$JOB.inp.inp,the.inp file was submitted with extension).-ntsnet:unable to schedule the minimum N workers Solution:The value of%N proc Linda=N in the.inp file is higher than the number of nodes asked for during submission.Make sure these values match.Connection refused[...]died without ever signing in-Sign in timed out after0worker connections.Did not reach minimum(N),shutting downSolution:Error appears if you run parallel calculations but did not add this file to your$HOME directory:.tsnet.config containing only the line:Tsnet.Node.lindarsharg: ssh(see also guidelines for submission).-Density matrix is not changing but DIIS error-Suggested solutions1/-SCF=qc will probably solve the problem,albeit at a cost-Change the SCF converger to either SD,Quadratic or Fermi2/-lower the symmetry of optimize with and optimizewith the"nosymm"keywordI solved the problem using a variation on the first suggestion.Normally the scf took less than80cycles to converge.So i used scf=(Maxconventionalcycles=100,xqc) which resulted in a good compromise between using scf=qc and optimisation speed. In the case of the DIIS error the scf always took more than100cycles before the error,so by adding scf=(Maxconventionalcycles=100,xqc)the scf switched to qc after100 cycles in the standard DIIS mode.l9999错误是优化圈数不够，把out文件保存成gjf，修改后接着优化。
高斯常见问题
一、混合基组#p b3lyp/GenECP opt Gen 自己在输入文件末尾定义基组，ECP 使用赝势空行g03 opt空行0 1... ...... ...空行C H O 0 碳氢氧数字0 GEN6-31G** 基组名**** 结束符号Ru P Cl 0 Ru P Cl 数字0 GENLanl2dz 基组名**** 结束符号空行Ru P Cl 0 Ru P Cl 数字0 ECPLanl2dz 基组=====================建议你查看GEN 关键字。
上述，如不加ECP亦可。
二、出现错误提醒:（一）出现名言提示，表明是正常结束的；l9999终止，是因为循环次数不够。
建议用optcyc=100-999增加循环；或者把输出结果做为输入结构再次优化！1、是我感觉你要是maxcycle=200还是999死的话，就减小一下步长试试，可能会有用的！maxstep=12、该先看下收敛指标是不是很接近了，如果很接近就继续做（读chk）或取出最后一个坐标继续算，如果相差很远，可以加非线形实验下，再一个就是加大循环，缩短步长。
（二）L202是重新定位坐标，计算对称性，检查变量的，它出错应该就是输入结构有问题。
三、过渡态寻找过渡态的时候,可以用TS,QST2 和QST3 方法,那一种方法的效果更好一些?”取决于计算前所拥有的信息量。
当然，信息越多，结果越有把握。
所以，QST3 最有把握。
如果没有任何初始信息，那就没有什么选择了。
“我想不同的输入方法肯定不会产生一样的结果，那输入过程中限制它们间相对位置的条件是什么呢？”如果输入不同会导致结果不同，那么应当全面考虑。
首先可以用化学知识筛选。
如果此后仍有多种可能性，就应当通过计算比较。
我算过的用HF方法虚频超过1000，而用DFT只要100-300.所以说方法很重要。
但是，只要你找到的TS虚频与反应的方向一致并且IRC已经验证，这个TS就是可信的。
虚频也不能太小，比如小于100.过渡态与你的产物相差甚远说明在这条反应路径上还有过渡态你没有找到在优化过渡态的时候圈数设为100，步长5，怎么输入opt（TS，calcFC，maxcyc=100，maxstep=5）是这样寻找过渡态不是一件容易的事（对于我和大多数刚涉及量化的人来说），因此我希望通过写这个经验小结能对大家有些帮助。
Gaussian菜鸟常见问题分析
Gaussian菜鸟常见问题分析1．检查是否有初始文件错误在命令行中加入%kJob L301 or %kJob L302如果通过则一般初始文件ok。
常见初级错误：a. 自旋多重度错误b. 变量赋值为整数c. 变量没有赋值或多重赋值d. 键角小于等于0度，大于等于180度e. 分子描述后面没有空行f. 二面角判断错误，造成两个原子距离过近g. 分子描述一行内两次参考同一原子,或参考原子共线2．SCF(自洽场)不收敛则一般是L502错误省却情况做64个cycle迭代(G03缺省128 cycles)a. 修改坐标，使之合理b. 改变初始猜 Guess=Huckel 或其他的，看Guess关键词。
c. 增加叠代次数SCFCYC=N （对小分子作计算时最好不要增加，很可能结构不合理）d. iop（5/13=1）这样忽略不收敛，继续往下做。
3．分子对称性改变a. 修改坐标，强制高对称性或放松对称性b. 给出精确的、对称性确定的角度和二面角。
如CH4的角度给到109.47122c. 放松对称性判据 Symm=loosed. 不做对称性检查iop(2/16=1) （最好加这个选项）iop(2/16=2) 则保持新的对称性来计算4．Opt时收敛的问题a. 修改坐标，使之合理b. 增加叠代次数optcyc=N5．优化过渡态，若势能面太平缓，则不好找到。
iop(1/8=10) 默认30（下一个结构和该结构的差别0.3Å），可改成10。
如果每一步都要用到小的步长，应该加opt(notrustupdate)6．在CI（组态）方法中如QCISD(T),CCSD(T),CID方法中，省却最大循环50，若出错（L913错误）解决方法：#P QCISD(maxcyc=N) 注：N≤5127．优化过渡态opt=TS (给出过渡态)opt=qst2 (给出反应物和产物)opt=qst3 (给出反应物和产物和过渡态)a. 用G03时的出错opt=ts 必须加FC (force constant)写法：opt=(TS, calcFc)or opt=(TS,calchffc)计算HF力常数，对QCISD，CCSD等方法用；or opt=(TS,modRedundant) (最好写这个)b. 如果计算采用QCISD计算（不好计算FC）则写为QCISD opt=(TS, calcHFFC) (用HF计算FC)8. 无法写大的Scratch文件RWFa. 劈裂RWF文件%rwf=loc1,size1,loc2,size2,……..,locN,-1b. 改变计算方法MP2=Direct可以少占硬盘空间c. 限制最大硬盘maxdisk=N GB，****MB,有些系统写2GB会出错，可以写2000MB9. FOPT出错原因是变量数与分子自由度数不相等。
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初学Gaussian03常见出错分析
最初级错误
1. 自旋多重度错误
2. 变量赋值为整数
3. 变量没有赋值
4. 键角小于等于0度，大于等于180度
5. 分子描述后面没有空行
6. 二面角判断错误，造成两个原子距离过近
7. 分子描述一行内两次参考同一原子,或参考原子共线
运行出错
1. 自洽场不收敛 SCF
a. 修改坐标，使之合理
b. 改变初始猜 Guess
c. 增加叠代次数 SCFCYC=N
d. iop（5/13=1）
2. 分子对称性改变
a. 修改坐标，强制高对称性或放松对称性
b. 给出精确的、对称性确定的角度和二面角
c. 放松对称性判据 Symm=loose
d. 不做对称性检查 iop(2/16=1)
3. 无法写大的Scratch文件RWF
a. 劈裂RWF文件
%rwf=loc1,size1,loc2,size2,……..,locN,-1
b. 改变计算方法 MP2=Direct可以少占硬盘空间
c. 限制最大硬盘 maxdisk=N GB
4. FOPT出错原因是变量数与分子自由度数不相等。
可用POPT 或直接用OPT
5. 优化过渡态只能做一个STEP 原因是负本征数目不对添加 iop（1/11）=1
6. 组态相互作用计算中相关能叠代次数不够，增加叠代次数
QCISD（Maxcyc=N）
Default.Rou设置
•在Scratch文件夹中的Default.Rou文件中设置G03程序运行的省缺参数：
• -M- 200MW
• -P- 4
• -#- MaxDisk=10GB
• -#- SCF=Conventional or Direct
• -#- MP2=NoDirect or Direct
• -#- OPTCYC=200
• -#- SCFCYC=200
• -#- IOPs 设置如iop（2/16=1）
Default.Rou设置中的冲突
• Default route: MaxDisk=2GB SCF=Direct MP2=Direct OPTCYC=200 SCFcyc=100 iop(2/16=1) iop(5/13=1)
• ------------------
• # ccsd/6-31G** opt
• ------------------
• L903/L905 and L906 can only do MP2.
问题在于，ＭP2=Direct ！去掉这个设置，CCSD的作业就能进行了。
因此，建议在Default设置中只设置，内存，最大硬盘，等项
振动分析的关键词
振动分析的选项
拉曼光谱 Raman
非谐性 Anharmonic 势能函数不是简谐的
内转动，受阻转子 Hinderedrotor 力常数过小的转动
振-转耦合 VibRot
振动圆二色性 VCD 用于光活性分子
同位素效应，温度，压力 ReadIsotopes 不影响频率数值
算法选项：
解析频率 Analytic
数值频率 Numeric
二阶导数数值 Enonly
FREQ的缺省设置是：有解析方式就计算解析频率，不计算Raman性质
MP3，MP4，CISD，CCSD，QCISD等方法没有解析频率，只能算数值频率。
一般各种理论方法下，计算的频率和实验测得频率之间有系统误差，需要用校正因子校正（Scale Factor）
各种方法计算频率的Scale因子
方法：约化因子约化因子
（频率）（ZPE）
HF/3-21G 0.9085 0.9409
HF/6-31G(d) 0.8929 0.9135
MP2(Full)/6-31G(d) 0.9427 0.9646
MP2(FC)/6-31G(d) 0.9434 0.9676
BLYP/6-31G(d) 0.9940 1.0119
B3LYP/6-31G(d) 0.9613 0.9804
SVWN/6-31G(d) 0.9833 1.0079
Freq=ReadIsotopes输入
# 。
Freq=ReadIsotopes 。
Title
0 2
H
O 1 0.98
298.15 1.5 0.8929 温度，压力约化因子
H 2 用质量数是2（程序读取精确值）的同位素
O 18 用质量数是18（程序读取精确值）的同位素
空行
Freq=（ReadFC，ReadIsotopes）
同一方法基组下计算不同同位素的力常数矩阵（Hessian）相同，因此从前面频率计算的chechpoint文件里读取力常数，计算同位素效应的频率和热力学性质，
可以节省许多时间。
注：同种元素的不同同位素，几何结构是相同的，电子结构也是相同的。
也可以用Freqcheck.exe工具做不同温度，压力，同位素的热力学分析。
数值频率问题
•数值频率计算不需要很大内存和硬盘空间，但是精度较差，时间也长。
Freq=(Numeric,(Step=N))
Step用于指定微分步长，缺省为0.001*5 Angstrom
Freq=Enonly 计算解析一阶导数。
数值二阶导数
振动分析中的问题
•振动分析原则上只对稳定点有意义
•振动分析一定要在结构优化相同的方法和基组上进行。
•理论计算的振动频率和试验结果有系统误差，需要乘以Scale因子校正
•考虑相关能方法的解析频率计算需要大的硬盘和内存
Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error
•如果出现这个警告，一般来说是出现两个方面的问题：
1. 优化的结构不够精确，需要用更严格收敛判据优化。
2. 有3个振动模式实际上应该按内转动处理。
包括：自由转子模型，受阻转子模型。
内转动模式对热力学性质计算有影响，特别是低频模式
稳定点优化中出现小的虚频问题
1。
优化的结构还不是局域极小值点，需要用更严格的收敛判据优化。
OPT （tight or verytight）
2。
对应转动模式的虚频，可以用稍微修改转动模式对应的二面角，使之合理。
3。
用OPT=CalcAll来计算
结构优化和频率计算中的常见错误
1. 自洽场不收敛 SCF Convergence Failure
a. 修改坐标，使之合理
b. 改变初始猜 Guess
c. 增加叠代次数 SCFCYC=N
d.先用较松的SCF判据优化结束后再用正常SCF判据优化
e.不管不收敛，继续计算，iop（5/13=1）
f. 尝试用SCF=qc算法
2. 分子对称性改变a. 修改坐标，强制高对称性或放松对称性b. 给出精确的、对称性确定的角度和二面角如对Td对称性，二面角值给为，109.47122 度c. 放松对称性判据 Symm=loose d. 不做对称性检查 NoSymm或iop(2/16=1)
3. FOPT出错原因是变量数与分子自由度数不相等。
可用POPT 或直接用OPT
4. 超出最大优化圈数Step Exceed
•检查分子结构是否合理，如合理可增加循环圈数，OPTCYC=N
•读取Checkpoint文件最后几何，继续优化。
•选取上次优化过程中最好的几何结构继续优化。
GEOM=(step=n)
5. 无法写大的Scratch文件RWF
a. 劈裂RWF文件 %rwf=loc1,size1,loc2,size2,……..,locN,-1
b. 改变计算方法
c. 限制最大硬盘 maxdisk=N GB 6. 组态相互作用计算中相关能叠代次数不够，增加叠代次数 QCISD(Maxcyc=N) CCSD (Maxcyc=N)等。