环境科学高级建模方法(第6-2节)-Gaussian-输出

每次优化的总能量计算和优化次 数的数据结构的格式
Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -1607.74681414 A.U. after 11 cycles Convg = 0.9140D-09 -V/T = 2.0022 S**2 = 0.0000 (各原子的力常数) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 77
收敛后输出结果的格式
-- Stationary point found. ---------------------------! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------------------------! Name Value Derivative information (Atomic Units) ! -----------------------------------------------------------------------(数据) -----------------------------------------------------------------------Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J -----------------------------------------------------------------------(数据) Z-Matrix orientation: Distance matrix (angstroms): Interatomic angles: (数据) Stoichiometry C14H6Cl2O2 Framework group C2V[SGV(C14H6Cl2O2)] Deg. of freedom 23 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: ************************************************************** Population analysis using the SCF density. **************************************************************
N次优化计算的数据
Item Value Threshold Converged? 检验收敛：值，阈值，收敛？ Maximum Force 0.000286 0.000450 YES 最大的力 RMS Force 0.000090 0.000300 YES 力的均方根 Maximum Displacement 0.000173 0.001800 Y001200 YES 位移的均方根 Predicted change in Energy=-2.699981D-08 Optimization completed. -- Stationary point found. ---------------------------! Optimized Parameters ! ! (Angstroms and Degrees) ! 结果输出部分 ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 30 minutes 31.0 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 18 11:55:48 2009. Link1: Proceeding to internal job step number 2. (下一个链接计算的输出部分)
每次优化计算的数据结构的格式
-------------------------------------------------------------------------------------Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ---------------------------------------------------------------------------------------(数据) Z-Matrix orientation: (数据) Distance matrix (angstroms): (数据) Stoichiometry C14H6Cl2O2 Framework group C2V[SGV(C14H6Cl2O2)] Deg. of freedom 23 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: (数据) 。。。。。[总能量计算和优化次数等] Item Value Threshold Converged? Maximum Force 0.587623 0.000450 NO RMS Force 0.168976 0.000300 NO Maximum Displacement 0.182820 0.001800 NO RMS Displacement 0.046852 0.001200 NO Predicted change in Energy=-3.146453D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 下一次优化
第6节gaussian计算法讲义内容提要?绘制构型?高斯计算?数据查找?cp计算?建模高斯计算输入文件的格式chkdichklink0部分nproc3限定多核计算nb3lyp6311goptfreq计算执行路径部分空一行title标题部分空一行01电荷与多重度634098340492019000笛卡尔直角坐标632624440903993000或zmatrix的键长键角和二面角620065191510242000608855330678926000高斯计算输入链接文件的格式chkdichknproc3nb3lyp6311goptfreqoptcyc150scfcyc150空一行title空一行01603409834049201900060326244409039930006020065191510242000空一行link1链接chkdi同上一个文件nb3lyp6311g同上一个文件geom几何checkguess猜测readvoltightdi01高斯计算采用gaussian98程序打开高斯计算输入文件129txt可得到高斯计算输出文件129out
高斯计算
采用Gaussian 98程序打开高斯计算输
入文件129.txt,可得到高斯计算输出文件
129.out.
高斯计算输出文件的格式
优化计算(OPT)和振动分析计算的输出文件分为二部分： Entering Link 1 = C:\G03W\l1.exe PID= 368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. (高斯版本、版权、作者说明) ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Oct-2009 (计算时间说明) ****************************************** (输入坐标) Initialization pass. ---------------------------! Initial Parameters ! ! (Angstroms and Degrees) ! (优化计算的部分) Job cpu time: 0 days 0 hours 30 minutes 31.0 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 03 at Sun Oct 18 11:55:48 2009. Link1: Proceeding to internal job step number 2. (下一个链接计算的输出部分) ---------------------------------------------------------------------#N Geom=AllCheck Guess=Read SCRF=Check GenChk RBHandHLYP/6-311G(d,p) Freq ---------------------------------------------------------------------振动分析计算结果输出部分 Job cpu time: 0 days 1 hours 4 minutes 24.0 seconds. File lengths (MBytes): RWF= 280 Int= 0 D2E= 0 Chk= 23 Scr= Normal termination of Gaussian 03 at Sun Oct 18 13:00:12 2009.
高斯计算输入链接文件的格式
%chk=di.chk %nproc=3 #n b3lyp/6-311G** opt freq optcyc=150 scfcyc=150 (空一行) title (空一行) 0 1 6 0 -3.409834 0.492019 0.00 6 0 -3.262444 -0.903993 0.00 6 0 -2.006519 -1.510242 0.00 (空一行) --Link1-(链接) %chk=di(同上一个文件) #n b3lyp/6-311G**(同上一个文件) geom(几何)=check guess(猜测)=read vol=(tight) di 01
1
高斯计算输出文件的格式
Entering Link 1 = C:\G03W\l1.exe PID= 368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. (高斯版本、版权、作者说明) ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Oct-2009 (计算时间说明) ****************************************** (输入坐标) Initialization pass. ---------------------------! Initial Parameters ! ! (Angstroms and Degrees) ! (数据)
第6节 Gaussian计算法讲义
内 容 提 要 绘制构型 高斯计算 数据查找 Cp计算 建模
高斯计算输入文件的格式
%chk=di.chk ------------------------------------------- Link 0部分
%nproc=3-------------------------------------------------限定多核计算
#n b3lyp/6-311G** opt freq-------------------------计算执行路径部分 (空一行) title-----------------------------------------------------------标题部分 (空一行) 0 6 6 6 6 1-------------------------------------------------------电荷与多重度 -3.409834 0.492019 0.00-------------------（笛卡尔直角坐标， -3.262444 -0.903993 0.00 -2.006519 -1.510242 0.00 -0.885533 -0.678926 -0.00 或Z-matrix的键长、键角和二面角）