花小蕊 发表于 2019-1-2 16:47:56

各位前辈,小弟初用gaussian,过渡态模拟,,,求指点~~~~~

这个是开始设置的信息:
%nprocshared=2
Will use up to    2 processors via shared memory.
%mem=1GB
%chk=g d opt dft2.chk
---------------------------------------------
# opt=qst2 b3lyp/6-31g(d,p) geom=connectivity
.out文件中最后的信息是:
New curvilinear step not converged.
***** Convergence failure in GTrans *****
Try using 3 structures as input for
QST transition state search
Error termination via Lnk1e in C:\G09W\l101.exe at Fri Jun 14 18:52:49 2013.
Job cpu time:0 days0 hours0 minutes0.0 seconds.
File lengths (MBytes):RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
不知道是哪里的问题,求前辈 帮忙看看,小弟不甚感激
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