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 days 0 hours 0 minutes 0.0 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