[molpro-user] Convergence of the MCSCF

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Sat Nov 19 12:04:23 GMT 2011

A good strategy in cases like this is to first run with all of the doubly-occupied orbitals FROZEN - see - http://www.molpro.net/info/current/doc/manual/node35.html and http://www.molpro.net/info/current/doc/manual/node220.html - and then use the result as starting guess for the calculation you want to do.

On 19 Nov 2011, at 11:56, Rana Zahdeh wrote:

> Dear molpro users,
> I need to calculate the converged MCSCF energy. I noticed in my calculation that 39 iterations were taken and
> the resulting MCSCF energy was given without being converged.
> Will you please help me to get the converged MCSCF energy. My output file is attached with this email.
> Thanks in advance,
> Rana.
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Telephone +44 29 208 74805 Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html

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