[molpro-user] CCSD(T) RHF not converging

[Jörg Saßmannshausen]

Dear Sarandis,

thanks for the swift reply.

I am trying it now as a serial run, see if that makes a difference.

What I cannot work out is, despite setting 
maxit=300
or
gmaxit=300
I still get 
 MAX. NUMBER OF ITERATIONS:       60
in the 
1PROGRAM * RHF-SCF (CLOSED SHELL)    
section of the output. Anybody an idea what I am doing wrong here?

All the best

Jörg 

On Tuesday 28 July 2009 10:15:23 you wrote:
> Dear  Jörg, hello
>
> I am having a similar problem with ccsd(t) calculations using
>
> 2006.1 molpro running in 8 parallel processors. In the past,
>
> the same input was ok for sequential run on a different computer.
>
> I was wondering whether you experience the same problem if
>
> you run it on a sequential mode? I think by the end of today,
>
> I will be able to see whether the problem with my input file appears
>
> only in the parallel version ...
>
> With best wishes,
> Sarandis



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Jörg Saßmannshausen
Research Fellow
University of Strathclyde
Department of Pure and Applied Chemistry
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