[molpro-user] MULTI ms2 error
KnowlesPJ at Cardiff.ac.uk
Tue Dec 9 06:25:29 GMT 2008
Unfortunately it is not possible at present to do state-averaged
calculations across several spin multiplicities using configuration
state functions as basis. However, it is possible to do this
calculation using a determinant (full-CI) basis, which can be achieved
by removing the 'config,csf' command.
On 8 Dec 2008, at 13:40, Cristopher Camacho wrote:
> Dear All,
> I have been trying to run a CASSCF calculation with Molpro 2008.1
> using the following input
> but it always crashes with the following error
> ? Error
> ? illegal ms2
> ? The problem occurs in cicon
> I can't really see any error in my input, can anyone give me a hint
> as of what is going on here?
> Thanks a lot.
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Prof. Peter J. Knowles
School of Chemistry, Cardiff University, Main Building, Park Place,
Cardiff CF10 3AT, UK
Telephone: +44 29208 79182 Fax: +44 2920874030 Email KnowlesPJ at Cardiff.ac.uk
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