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

[Kirk Peterson]

Jörg,

in terms of the maxit option try either

hf,maxit=100

or

hf;maxit,100

You mention the structure was optimized at the MP2 level.  Was this  
with Molpro and did you not see
HF convergence problems there?  You could perhaps try put a HF/6-31G*  
calculation in front of  your
cc-pVTZ one to see if that will generate better starting orbitals.

regards,

Kirk

On Jul 28, 2009, at 3:16 AM, Jörg Saßmannshausen wrote:

> 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
>
>
>
> -- 
> *************************************************************
> Jörg Saßmannshausen
> Research Fellow
> University of Strathclyde
> Department of Pure and Applied Chemistry
> 295 Cathedral St.
> Glasgow
> G1 1XL
>
> email: jorg.sassmannshausen at strath.ac.uk
> web: http://sassy.formativ.net
>
> Please avoid sending me Word or PowerPoint attachments.
> See http://www.gnu.org/philosophy/no-word-attachments.html
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user