CCL:G: Convergence failure -- run terminated
- From: Herbert Fruchtl
<herbert.fruchtl[A]st-andrews.ac.uk>
- Subject: CCL:G: Convergence failure -- run terminated
- Date: Thu, 13 Dec 2007 10:11:32 +0000
Sent to CCL by: Herbert Fruchtl [herbert.fruchtl|a|st-andrews.ac.uk]
Please don't post complete output files here. A few thousand people
get
it into their mailbox. A few lines before the actual error message
together with some information on the type of calculation are usually
enough.
Your SCF doesn't converge. Since it is a geometry optimization and it
converged in previous steps, it is probably not due to an unreasonable
geometry. Try SCF=XQC. This should switch to a more reliable (but
slower) convergence mechanism if necessary.
Is there a reason for using opt=z-matrix? The default redundant
internal
coordinates are nearly always better.
Herbert
saif ullah sullah * ruc.dk wrote:
Sent to CCL by: "saif ullah" [sullah[a]ruc.dk]
Hi All,
First I would like to introduce my self. My name is Saifullah
and I am a new subscriber to CCL and also just new one to computational
business. I am trying to optimized z-matrix for a part of protein using gaussian
03. My input job is going stuck with the following termination message.
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7513, after 0.7500
Convergence failure -- run terminated.
Error termination via Lnk1e in /net/node0/g03/l502.exe at Thu Dec 6 19:12:21
2007.
Please have a look on the out put file
--
Herbert Fruchtl
EaStCHEM Fellow
School of Chemistry
University of St Andrews