Unable to orthonormalize OCCUPIED orbtials!

灰飞的旋律 · 发表于 Post on 2016-11-2 22:26:24

做IRC时出现
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Unable to orthonormalize OCCUPIED orbtials!
Error termination via Lnk1e in /public/home/users/shzu001/g09/l401.exe
reverse时出现的，forward可以正常计算
输入文件如下
%chk=ircr1.chk
%nprocshared=8
%mem=5000MW
#p b3lyp/6-31g** IRC(LQA,RCFC,reverse,stepsize=10,maxpoints=100) geom=check guess=check
请问这是什么原因造成的，如何调整呢？

liyuanhe211 · 发表于 Post on 2016-11-2 22:44:06

guess=check去掉

灰飞的旋律 · 发表于 Post on 2016-11-3 00:14:34

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[Gaussian/gview] Unable to orthonormalize OCCUPIED orbtials!

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