CCL:G: error in qst2 calculations in Gauss
- From: "Shuping Huang"
- Subject: CCL:G: error in qst2 calculations in Gauss
- Date: Tue, 28 Apr 2009 11:35:27 -0400
Sent to CCL by: "Shuping Huang" [huangshp,fjirsm.ac.cn]
I used qst2 to find transition state. The input file is as follows:
#p opt=(qst2,maxcycle=500) freq mp2/6-31g(d) geom=connectivity scf=maxcycle=800
The job failed. The error message is as follws:
Iteration100 RMS(Cart)= 0.00007251 RMS(Int)= 0.18458671
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 /usr/local/bin/g03/l101.exe at Tue Apr 28
Job cpu time: 0 days 0 hours 0 minutes 0.6 seconds.
File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr=
Any suggestio would be highly apriciated.