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标题: 关于Gaussian续算的问题 [打印本页]

作者
Author: 0.01 时间: 2025-2-7 23:30
标题: 关于Gaussian续算的问题
%chk=4ap4ip2.chk
#p b3lyp/genecp em=GD3BJ opt=readopt
这个的续算是直接把opt=readopt改为opt=restart？继续算吗？输入的chk文件就是结束的chk文件就可以了吗？还需要其他操作吗？

作者
Author: 2877321934 时间: 2025-2-8 01:10
原本提交任务的gjf文件写上：guess=read geom=check最方便，也可以参考下sob老师的量化班的ppt，里面的方法一样适用于续算 (, 下载次数 Times of downloads: 5)

作者
Author: 0.01 时间: 2025-2-8 18:26

2877321934 发表于 2025-2-8 01:10
原本提交任务的gjf文件写上：guess=read geom=check最方便，也可以参考下sob老师的量化班的ppt，里面的方 ...

Old file "4ap4ip2.chk" could not be opened.
Error termination via Lnk1e in C:\Gaussian\G16W\l1.exe at Sat Feb 08 18:25:01 2025.
Elapsed time: 0 days 0 hours 0 minutes 0.0 seconds.
File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1
显示打不开之前的chk文件，但是我就是从scratch文件拖到桌面上的？

作者
Author: sobereva 时间: 2025-2-8 18:39

0.01 发表于 2025-2-8 18:26
Old file "4ap4ip2.chk" could not be opened.
Error termination via Lnk1e in C:\Gaussian\G16W\l1.e ...

Gaussian又不可能把桌面当成%chk默认的搜索路径
搞不清楚情况就写%chk的绝对路径

另外，Gaussian对opt还提供了专门的续算方式，北京科音中级量子化学培训班（http://www.keinsci.com/KBQC）里讲了

(, 下载次数 Times of downloads: 8)

作者
Author: 0.01 时间: 2025-2-8 23:13

sobereva 发表于 2025-2-8 18:39
Gaussian又不可能把桌面当成%chk默认的搜索路径
搞不清楚情况就写%chk的绝对路径

按照第二种方法，报错
Gaussian 16:  EM64W-G16RevA.03 17-Dec-2016
            08-Feb-2025
******************************************
%chk=4ap4ip2.chk
---------------------------------------------
#p b3lyp/genecp em=GD3BJ opt(restart)=readopt
---------------------------------------------
QPErr --- A syntax error was detected in the input line.
/genecp em=GD3BJ opt(restart)=readopt
                           '
Last state= "GCL"
TCursr=    3918 LCursr=       37
Error termination via Lnk1e in C:\Gaussian\G16W\l1.exe at Sat Feb 08 23:04:11 2025.
Elapsed time:    0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    1 Scr=    1
输入文件
%chk=4ap4ip2.chk
#p b3lyp/genecp em=GD3BJ opt(restart)=readopt

Generated by Multiwfn

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H    22.01398125 0.55193000 9.99924193
C    20.34685701 1.63644400 10.13163680
H    19.89005804 1.05094300 10.72252944
H    19.09495310 0.83187800 6.70703673
I    19.57990311 3.31766830 4.98465640
N    22.33332371 2.09904100 8.89622848
N    18.45932381 3.24842100 10.03187300

noatoms atoms=H

I    0
S 1 1.00
   0.7242000             1.0000000
S 1 1.00
   0.4653000             1.0000000
S 1 1.00
   0.1336000             1.0000000
P 1 1.00
   1.2900000             1.0000000
P 1 1.00
   0.3180000             1.0000000
P 1 1.00
   0.1053000             1.0000000
P 1 1.00
   0.0308                1.0
D 1 1.00
   0.2940                1.0
****
C H O N 0
6-31G*
****

I    0
I-ECP    3    46
f potential
  5
0    1.0715702          -0.0747621
1    44.1936028          -30.0811224
2    12.9367609          -75.3722721
2    3.1956412          -22.0563758
2    0.8589806          -1.6979585
s-f potential
  5
0 127.9202670             2.9380036
1    78.6211465          41.2471267
2    36.5146237          287.8680095
2    9.9065681          114.3758506
2    1.9420086          37.6547714
p-f potential
  5
0    13.0035304             2.2222630
1    76.0331404          39.4090831
2    24.1961684          177.4075002
2    6.4053433          77.9889462
2    1.5851786          25.7547641
d-f potential
  5
0    40.4278108             7.0524360
1    28.9084375          33.3041635
2    15.6268936          186.9453875
2    4.1442856          71.9688361
2    0.9377235             9.3630657

作者
Author: sobereva 时间: 2025-2-9 00:02

0.01 发表于 2025-2-8 23:13
按照第二种方法，报错
Gaussian 16: EM64W-G16RevA.03 17-Dec-2016
08-Feb-2025

培训班幻灯片里第2种写法哪来的=readopt，不要胡乱自行发挥

作者
Author: 0.01 时间: 2025-2-9 00:06

sobereva 发表于 2025-2-9 00:02
培训班幻灯片里第2种写法哪来的=readopt，不要胡乱自行发挥

老师，那是我初始就有的，我做的限定性优化

作者
Author: sobereva 时间: 2025-2-9 00:08

0.01 发表于 2025-2-9 00:06
老师，那是我初始就有的，我做的限定性优化

写到括号里面去

作者
Author: 0.01 时间: 2025-2-9 10:40

sobereva 发表于 2025-2-9 00:08
写到括号里面去

好的，谢谢老师

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