简单量子化学问题答疑专帖（旧版，已关帖）

不懂计算 · 发表于 Post on 2019-5-17 20:17:11

sobereva 发表于 2019-5-17 01:03
导出每一帧的图像，用ffmpeg合并成无限循环的gif

好的谢谢老师，我捣鼓发现 GV下可以设置循环次数的

kibZHF · 发表于 Post on 2019-5-17 21:22:00

在用gaussian 09 计算时出错，提示信息有两个，l101.exe已停止工作和 severe error message # 2070
The processing of the last link ended abnormally. All processing has been aborted.
运行文件如下：
Entering Link 1 = d:\guassian\l1.exe PID=    1452.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
               All Rights Reserved.

This is part of the Gaussian(R) 09 program.  It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492

---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------

Cite this work as:
Gaussian 09, Revision A.02,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.

******************************************
Gaussian 09:  IA32W-G09RevA.02 11-Jun-2009
            17-May-2006
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%chk=cinnamosim-opt.chk
%mem=1024MW
----------------------------------------------------------------------
# opt freq b3lyp/6-31g(d) scrf=(cpcm,solvent=methanol) geom=connectivi
ty
----------------------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2101,71=1,72=3,74=-5/1,2,3;
4//1;
5/5=2,38=5,53=3/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2105,71=1,72=3,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5,53=3/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;

sobereva · 发表于 Post on 2019-5-17 22:34:29

kibZHF 发表于 2019-5-17 21:22
在用gaussian 09 计算时出错，提示信息有两个，l101.exe已停止工作和 severe error message # 2070
The p ...

%mem给得太大
仔细看此文了解基本的使用注意事项
Gaussian的安装方法及运行时的相关问题
http://sobereva.com/439（http://bbs.keinsci.com/thread-10814-1-1.html）

kibZHF · 发表于 Post on 2019-5-17 22:54:49

感谢！！！确实是这个，我调成%mem=80MW之后可以正常运行。不过运行了1个小时还没算完，电脑4核4GB内存，不知道最好设置成多大

sobereva · 发表于 Post on 2019-5-18 00:21:24

kibZHF 发表于 2019-5-17 22:54
感谢！！！确实是这个，我调成%mem=80MW之后可以正常运行。不过运行了1个小时还没算完，电脑4核4GB内存，不 ...

文中已经说了，win32bit版Gaussian对可用内存限制级大。仔细看文章

bria6677 · 发表于 Post on 2019-5-18 19:54:31

老师好，计算TDDFT出来的振子强度为0.0000指的就是零，还是后面还有值只是被舍去，如果还有值有指令可以让它多输出几位吗?

白雪少年 · 发表于 Post on 2019-5-18 20:49:58

sobereva 发表于 2019-5-17 01:04
激发态和基态计算用的泛函、基组可以不同

处理能量的方式相同

好的，谢谢sob老师

sobereva · 发表于 Post on 2019-5-19 00:28:55

bria6677 发表于 2019-5-18 19:54
老师好，计算TDDFT出来的振子强度为0.0000指的就是零，还是后面还有值只是被舍去，如果还有值有指令可以 ...

都有可能
输出更多的也没实际意义，毕竟已经非常小了
非要获得更后面的数值，你可以用Multiwfn计算跃迁偶极矩，此时输出的位数更多，如果还是为0，就可以认为是精确为0了

dingniu2 · 发表于 Post on 2019-5-19 06:54:28

请问老师IRC过程续算restart问题（1）续算输入文件需要在电荷/自旋多重度下面写坐标吗？（2）如果不需要写坐标，那么命令行为IRC(restart,maxpoint=15) b3lyp/genecp，坐标后的赝势基组在什么位置写？谢谢老师！

梵墨 · 发表于 Post on 2019-5-19 13:55:11

请教一个有关优化问题：
用的Gaussian 09 E01 版本
优化原子包括C H O N P Ce 一共122个原子
计算级别 BP86 def2svp 并按照sob老师博文自定义了部分基组计算8个小时一个点还没有出来
第一次计算有镧系元素的体系，这种情况正常么？

梵墨 · 发表于 Post on 2019-5-19 14:22:39

补充：加了D3色散校正

sobereva · 发表于 Post on 2019-5-20 01:42:25

梵墨发表于 2019-5-19 13:55
请教一个有关优化问题：
用的Gaussian 09 E01 版本
优化原子包括C H O N P Ce 一共122个原子

这得看你的机子的性能啊
计算时候加上#P，看看SCF迭代到什么程度了
机子差就改成Ce用SDD，其它的用6-31G*，或者用ORCA开RI

sobereva · 发表于 Post on 2019-5-20 01:47:14

dingniu2 发表于 2019-5-19 06:54
请问老师IRC过程续算restart问题（1）续算输入文件需要在电荷/自旋多重度下面写坐标吗？（2）如果不需要写 ...

1 关键词以外的部分不用动
2 你先把chk备份一下，续跑试试，如果不行的话，/genecp改成chkbasis，代表直接从chk里读取基组和赝势

hanmingxi · 发表于 Post on 2019-5-20 09:56:06

sob老师您好，我在进行有机的二聚体的S1计算时出现计算时间非常长还没有出结果的情况，请问是我的输入文件里出错了吗？
%chk=Br-2juti-S1.chk
%nprocshared=16
# opt freq pbe1pbe/genecp td(nstates=5) nosymm

Br-2juti-S1

0 1
Br             13.53248800 28.58205700 21.43078200
O                14.75176900 25.54683700 18.30998300
O                11.79827400 22.92267600 24.05952500
O                11.51214700 25.05324400 24.70297300
O                15.57480600 27.32356000 19.40618000
N                13.24423000 22.47892300 21.85242300
H                13.51031500 21.91334700 21.06406000
H                12.67381300 22.08561200 22.59146100
C                12.72625200 24.68345600 22.73328200
C                14.08344400 25.81267200 20.54081600
C                13.51687600 26.63561000 21.52733700
C                12.84637300 26.07086600 22.59342300
H                12.39383500 26.70505600 23.34569800
C                13.95557000 24.43519800 20.66722800
H                14.39305400 23.80329200 19.90059700
C                11.98484800 24.11645100 23.87842000
C                13.29697100 23.82927200 21.75456500
C                14.87627800 26.33760000 19.38937700
C                10.81935600 24.57476800 25.85774300
H                10.09433200 23.80767100 25.57717800
H                10.31888800 25.44780200 26.27684100
H                11.53241100 24.17387600 26.58130400
C                15.52860000 25.95179100 17.18557100
H                15.23646100 26.95330100 16.85928600
H                15.32084900 25.21878900 16.40592000
H                16.59342400 25.95911100 17.43414200
Br             14.70815300 23.95793100 26.61139000
O                13.48558500 26.99375500 29.73047800
O                16.44051800 29.61735200 23.98148600
O                16.72850400 27.48661800 23.33917500
O                12.66428400 25.21601400 28.63460700
N                14.99339000 30.06108000 26.18775700
H                14.72627100 30.62684100 26.97563300
H                15.56381200 30.45448400 25.44877600
C                15.51311500 27.85651700 25.30801300
C                14.15531400 26.72735400 27.50013300
C                14.72286700 25.90436300 26.51421700
C                15.39368000 26.46909000 25.44832000
H                15.84709200 25.83492600 24.69654800
C                14.28250300 28.10484900 27.37328300
H                13.84426300 28.73679300 28.13945200
C                16.25473100 28.42351800 24.16300100
C                14.94135100 28.71074800 26.28607800
C                13.36217000 26.20242100 28.65136100
C                17.42114500 27.96465300 22.18411900
H                18.14227600 28.73580000 22.46353200
H                17.92621200 27.09260600 21.76845300
H                16.70738400 28.36016800 21.45826000
C                12.70843200 26.58877800 30.85465400
H                13.00096800 25.58755100 31.18145400
H                12.91538100 27.32218400 31.63413800
H                11.64373200 26.58076700 30.60556700

Br 0
lanl2dz
****
C H N O 0
6-31G*
****

Br 0
lanl2dz

梵墨 · 发表于 Post on 2019-5-20 14:41:20

sobereva 发表于 2019-5-20 01:42
这得看你的机子的性能啊
计算时候加上#P，看看SCF迭代到什么程度了
机子差就改成Ce用SDD，其它的用6-31 ...

谢谢老师回复
我尝试一下
（不好意思，下次问问题会将相关的输入输出文件传上来）

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[综合交流] 简单量子化学问题答疑专帖（旧版，已关帖）

gaussian 09 severe error message # 2070