高斯错误修改总结

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origin 高斯拟合峰值误差

origin 高斯拟合峰值误差摘要：一、高斯拟合在origin 中的作用1.高斯拟合在数据处理中的应用2.高斯拟合在origin 中的操作步骤二、高斯拟合峰值误差的概念1.峰值误差的定义2.峰值误差的影响因素3.减小峰值误差的方法三、origin 中高斯拟合峰值误差的解决方法1.选择合适的拟合函数2.调整拟合参数3.对数据进行预处理四、总结1.高斯拟合在origin 中的重要性2.减小峰值误差的有效方法3.origin 中高斯拟合峰值误差的实际应用案例正文：一、高斯拟合在origin 中的作用高斯拟合是origin 中常用的一种数据处理方法，它能够通过一个高斯函数来描述数据的变化趋势，从而帮助我们更好地理解数据的特性和规律。

在origin 中，高斯拟合可以广泛应用于信号处理、图像处理、曲线拟合等领域，为数据分析和可视化提供了强大的支持。

1.高斯拟合在数据处理中的应用在数据处理中，高斯拟合可以帮助我们提取数据中的峰值信息，进而分析数据的分布特征。

例如，在信号处理中，我们可以通过高斯拟合来找到信号的波峰，从而确定信号的频率和幅度；在图像处理中，我们可以通过高斯拟合来找到图像的局部最大值，从而进行图像分割和特征提取。

2.高斯拟合在origin 中的操作步骤在origin 中，进行高斯拟合的操作步骤如下：（1）打开origin 软件，导入需要进行高斯拟合的数据。

（2）选中数据，点击菜单栏中的“数据分析”选项，选择“高斯拟合”功能。

（3）在弹出的对话框中，设置高斯拟合的相关参数，如高斯函数的形式、中心位置、标准差等。

（4）点击“确定”按钮，完成高斯拟合操作。

二、高斯拟合峰值误差的概念高斯拟合峰值误差是指在高斯拟合过程中，实际峰值与拟合峰值之间的差异。

峰值误差的大小反映了高斯拟合的精度，误差越小，拟合效果越好。

1.峰值误差的定义峰值误差是指拟合函数与实际函数在峰值点处的函数值之差的绝对值。

通常用符号ε表示，即：ε= |F(x0) - f(x0)|其中，F(x) 是拟合函数，f(x) 是实际函数，x0 是峰值点。

高斯错误修改总结

高斯错误修改总结第一篇：高斯错误修改总结A list of error messages and possible solutionsand possible solutions不收敛错误 Errors in solvent calculationsERROR 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.exeSolution: 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 charactersRdChkP: 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.inpThe 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= 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.exeSolution: 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.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.exelSolution: Problem with DIIS.Turn it off completely, ing SCF=qc, or partly by using SCF=(maxconventionalcycles=N,xqc), where N is the number of steps DIIS should be used(see SCF keyword).[...] Convergence failure--run terminated.Error termination via Lnk1e in /global/apps/gaussian/g03.e01/g03/linda-exe/l502.exeSolution: One SCF cycle has a default of maximum128 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).-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.-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)-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 duringsubmission.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).Suggested solutions 1/ Change the SCF converger to either SD, Quadratic or Fermi 2/-lower the symmetry of optimize with and optimize with the “nosymm” keyword I 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。

高斯错误修正

收敛失败是很正常的事也是很头痛的事，在Gaussian98高级注释一文中提到以下几种做法：我经常用的是3/5/8/12，而且如果你是计算过渡金属，降低收敛标准你就得小心。

1. 在Guess关键字中使用Core，Huckel或Mix选项，试验不同的初始猜测。

2. 对开壳层体系，尝试收敛到同一分子的闭壳层离子，接下来用作开壳层计算的初始猜测。

添加电子可以给出更合理的虚轨道，但是作为普遍的经验规则，阳离子比阴离子更容易收敛。

选项Guess=Read定义初始猜测从Gaussian 计算生成的checkpoint文件中读取。

3. 另一个初始猜测方法是首先用小基组进行计算，由前一个波函得到用于大基组计算的初始猜测(Guess=Read自动进行)。

4. 尝试能级移动(SCF=Vshift)。

5. 如果接近SCF但未达到，收敛标准就会放松或者忽略收敛标准。

这通常用于不是在初始猜测而是在平衡结构收敛的几何优化。

SCF=Sleazy 放松收敛标准，Conver选项给出更多的控制。

6. 一些程序通过减小积分精度加速SCF。

对于使用弥散函数，长程作用或者低能量激发态的体系，必须使用高积分精度：SCF=NoVarAcc。

7. 尝试改变结构。

首先略微减小键长，接下来略微增加键长，接下来再对结构作一点改变。

8. 考虑使用不同的基组。

9. 考虑使用不同理论级别的计算。

这并不总是实用的，但除此之外，增加迭代数量总是使得计算时间和使用更高理论级别差不多。

10. 关闭DIIS外推(SCF=NoDIIS)。

同时进行更多的迭代( SCF=(MaxCycle=N) )。

11. 更多的SCF迭代( SCF(MaxCycle=N)，其中N是迭代数)。

这很少有帮助，但值得一试。

12. 使用强制的收敛方法。

SCF=QC通常最佳，但在极少数情况下SCF=DM 更快。

不要忘记给计算额外增加一千个左右的迭代。

应当测试这个方法获得的波函，保证它最小，并且正好不是稳定点(使用Stable关键字)。

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, 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。

高斯常见错误及注意地方

优化1在优化时采用Scf(tight)的选项，增加收敛的标准。

再去计算频率。

如果还有虚频，参见下一步。

2.对称性的影响，很多情况下的虚频是由于分子本身的对称性造成的。

这样，在优化时，如果必要，要将对称性降低，还有，输入文件有时是用内坐标。

建议如果有虚频的话，将内坐标改成直角坐标优化。

3.如果上述方法还有虚频，看一下虚频，找到强度较大的，将在频率中产生的原子的振动坐标加到相应的输入文件中。

这样，重新计算。

直到虚频没有。

4实际上，如果分子柔性较大，很难找到最低点，这是电子结构计算的问题，这种情况下，需要动力学的东西，用构象搜寻的办法解决。

如：模拟退火，最陡下降法，淬火法等。

将得到的能量最低的构象做一般的电子结构计算，这样，应当没有问题。

不要讲你还没有得到最稳定的结构，那么，是你的分子有问题，要么计算错了，要么就是游离出现代计算的范畴1。

低频率振动模式时，力常数很小，必须使用opt＝tight以确保适当的收敛和随后任务步骤中频率计算的可靠度。

比如我曾经算过一个体系，第一个频率振动的力常数只有10～20，很不放心，加入tight后，优出来的结构却与前面大相径庭，而且还出现了一个虚频。

2。

做IRC计算的时候，如果步长很小，必须要用verytight。

就曾有人步长设为1，而不加verytight，算出来的反应路径是v字形倒海鸥状的。

3。

使用int指定用于数值积分的积分网格来用于消虚频的时候，必须注意，在比较能量的时候，对所有的计算要使用相同的积分网格。

检查错误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。

总结：高斯量化计算总结

总结：高斯量化计算总结（必看）★★丫85丫(金币+2,VIP+0):谢谢关于自旋多重度定义: 多重度＝2S+1, S=n*1/2,n为单电子数。

所以，关键是单电子的数目是多少。

当有偶数个电子时，例如O2，共有16个电子，那么单电子数目可能是0，即8个alpha 和8个beta电子配对，对应单重态，但是也可能是有9个α电子和7个β电子，那么能成对的是7对，还剩2个α没有配对，于是n=2,对应的是多重度3。

同理还可以有多重度5，7，9， ...一般而言,是多重度低的能量低,最稳定,所以,一般来说,偶数电子的体系多重度就是1。

但是也有例外，例如O2就是一个大家都知道的例子，它的基态是三重态，其单重态反而是激发态。

所以对于未知的体系，还是算几个保险一点，看哪个能量更低。

所以，总结一下，就是电子数目是偶数，未成对电子数目n=0,2,4,6,...自旋多重度是1,3,5,7,...电子数目是奇数，未成对电子数目n=1,3,5,7,...自旋多重度是2,4,6,8,...多数情况是多重度低的能量低，有时（特别是有“磁”性的时候，例如顺磁的O2，以及Fe啊什么的），可能会高多重度的能量低，所以需要都算算，看哪个能量更低。

关于赝势：简单来说，赝势就是不计算内层电子，而是把内层电子的贡献用一个势来描述，放在哈密顿里面。

适用于重元素。

赝势基组，实际上包括赝势和基组两个部分，内层电子采用赝势，即effective core potential (ECP)，外层价电子采用一般的基组。

比如：LanL2DZ: D95V on first row, Los Alamos ECP plus DZ on Na-Bi.就是对第一行原子是D95V (这个是非赝势基组)，对Na-Bi是使用一个叫做Los Alamos的有效核势加上一个DZ基组。

所以Lanl2dz就是对前面的原子全电子基组，对后面的原子是赝势基组。

（再次说明，量化里面，C，O那一行，算周期表的第一行）使用赝势的3个原因：1。

ccs3.3 错误总结

1. 提示错误：Trouble Setting Breakpoint with the Action "Halt Target" at 0x3ec3bf: Error 0x0000000A/-2140 Error during: Memory, Break Point, Cannot access memory address at 0x00000800 Sequence ID: 7 Error Code: -2140 Error Class: 0x0000000A设置硬件断点的方法：debug---breakpoints 在弹出的对话框中在breakpoint 下拉框中选H/W break/////但是必须要有硬件，我试过了，没有硬件的情况下是没有的，没有联上硬件的情况下是不能选择的如果第一次能够启动CCS，但接下来得到CCS不能初始化目标系统DSP的出错信息则可选择Debug→Reset DSP菜单项。

若还不能解决上述问题，你可能需要运行你的目标板所提供的复位程序。

我的工程在CCS3.3版本下不能设置断点,在CCS2.2版本下可以设置断点,是什么原因？我用合众达的XDS100仿真器和CCS3.3软件，可以给F2808的板子下载程序，但是不能设置断点。

相同的程序在CCS2.2版本下可以设置断点。

请问是怎么回事？答：在ccs3.3环境下，程序在FLASH中调试。

不能设置断点。

因为系统默认会设置两个断点。

这样在程序段中就不能设置断点了。

通过设置，CCS3.3中的选中Option中的Customize。

接着选中Program/Project/CIO,子菜单中勾选Do Not Set CIO Breakpoint AT……和Do Not Set End of Program Brea kpoint AT……。

点击确定即可。

即可在flash中调试设置两个断点了。

2 error: system error, can't open file'E:\DSP\DSP\sprc100\DSP281x_examples\kalman-zhangna01\Debug\kalman_na .obj' for input: No such file or directory。

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。

高斯计算常见错误及解决方案

⾼斯计算常见错误及解决⽅案GAUSSION计算常见错误及解决⽅案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

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。

Gaussian03技术讲座分子坐标、基组选择和常见出错处理

例4：பைடு நூலகம்O2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
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.
19.4800000 -0.470282000E-01 2.38900000 0.624884100 0.779500000 0.472254200 P 1 1.00 0.740000000E-01 1.00000000 P 1 1.00 0.220000000E-01 1.00000000 D 4 1.00 37.0800000 0.329000000E-01 10.1000000 0.178741800 3.22000000 0.448765700 0.962800000 0.587636100 D 1 1.00 0.226200000 1.00000000 ****
因此，它和体系的总电子自旋S有关：自旋多重度=2S+1
1个和2个单电子时自旋多重度的确定
容易知道，闭壳层体系的自旋多重度为1。具有一个单电子的体系自旋多重度为2。余下类推。

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

经典高斯总结

经典高斯总结一般地，优化所得驻点的性质（极小点还是过渡态）要靠频率来确定；而对过渡态，要确定反应路径（即到底是哪个反应的过渡态）必需要做IRC了，不然靠不住的（往往用QST找到的过渡态并不一定就是连接输入反应物和产物的过渡态）。

在我们用QST2或QST3来优化过渡态时，需输入反应物和产物，实际上反应物和产物的输入顺序是没有关系的。

就是说，先输反应物后输产物和先输产物后输反应物得到的是同样的过渡态。

这也好理解，QST2里对过渡态的初始猜测实际上是程序自动将输入的反应物和产物的各变量取个平均，所以输入顺序是没有关系的。

对QST3和TS，需人为指定过渡态的初始猜测。

上面说的反应物和产物的输入顺序没有关系，有个前提条件，就是反应物和产物的自旋多重度一致。

对QST3，因为是人为指定过渡态的初始猜测，所以没有影响；而对QST2，过渡态的自旋多重度默认和后面输入的一致。

如果反应物和产物的自旋多重度一致，那随便先输哪个都没关系；而如果反应物和产物的自旋多重度不一致，这时该怎么办当反应物基态多重度为1，产物基态多重度为3时，到底将过渡态的多重度定为1还是3？还是两个都试，哪个能量低取哪个？假如取1，在下来做IRC验证时，Reverse还好办，Forward却是按多重度为1做的，这样怎么能和多重度为3的产物连接起来？要将其关联起来，需有一个为激发态，这样才能在自旋多重度上保持一致。

可这种处理对吗？还有更好的思想吗？另外，我觉得IRC 难用得很，很难控制，也不知自己钻进了哪条死胡同！！一直对此很迷茫，希望各位大侠援助啊！对于这点确实很迷茫，我觉得好像得用cas解决，有看过类似的文献，上面有用cas得出过反应物基态经激发态再回到基态得出产物的反映路径。

我没有试过，对于cas我很是头疼，理论和实践都一无所知。

作IRC 能说明哪些问题？irc做完，就说明我们完成了这个反应路径地计算，在SUMMARY OF REACTION PATH FOLLOWING:，我们可以看到分子过渡态的键长键角与能量随着反应坐标的变化而变化，如果你将反应坐标与能量作图，就可以得到一条过渡态曲线，由于irc计算是结构沿着反应路径的方向，在每个点进行优化的，所以如果你找的过渡态是正确且优化是成功的话，TS确实是连接两个minimum的。

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.

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。

高斯错误修改总结

origin 高斯拟合峰值误差

高斯错误修改总结

高斯错误修正

高斯错误修改总结

高斯常见错误及注意地方

总结：高斯量化计算总结

ccs3.3 错误总结

高斯使用中的问题汇总

高斯计算常见错误及解决方案

高斯错误修改总结

Gaussian03技术讲座 分子坐标、基组选择和常见出错处理

高斯错误修改总结讲解

Gaussian03技术讲座 分子坐标、基组选择和常见出错处理

经典高斯总结

高斯常见问题

高斯常见错误

高斯错误修改总结#精选.

高斯错误修改总结

Gaussian03技术讲座分子坐标、基组选择和常见出错处理

Gaussian03技术讲座分子坐标、基组选择和常见出错处理