请教g16算TPSSh-D3BJ报错怎么办

water-violet · 发表于 Post on 2021-8-12 11:26:02

请教大佬。根据帖子http://sobereva.com/210计算TPSSh-D3BJ报错，是我没有修改环境变量的原因吗？

gjif文件输入信息截取：

%nprocshared=8
%mem=1200MW
# TPSSh/def2svp opt freq=noraman em=GD3BJ IOp(3/174=1000000,3/175=2238200,3/177=452900,3/178=4655000)
scrf(SMD,solvent=Dichloromethane)

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0 1
N                -6.19171000 1.67954000 -0.19414300

log文件报错内容截取：

Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
R6DS8: Unable to choose the S8 parameter, IExCor= 2523 IXCFnc= 35 ScaHFX=  0.100000 IDFTD=4
Error termination via Lnk1e in /opt/g16/g16/l301.exe at Wed Aug 11 19:59:44 2021.
Job cpu time:    0 days  0 hours  0 minutes  3.0 seconds.
Elapsed time:    0 days  0 hours  0 minutes  0.4 seconds.
File lengths (MBytes):  RWF= 384 Int=    0 D2E=    0 Chk=    18 Scr=    1

喵星大佬 · 发表于 Post on 2021-8-12 12:12:26

本帖最后由喵星大佬于 2021-8-12 12:14 编辑

opt和freq分开
IOp只能作用于第一个任务，分开做或者link1，但反正还要再写一遍

sobereva · 发表于 Post on 2021-8-12 17:56:32

PS：没事甭写noraman
常见的多余的和被滥用的Gaussian关键词
http://sobereva.com/331（http://bbs.keinsci.com/thread-3460-1-1.html）

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