[molpro-user] script for C 1Pi_u for H2

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Sun Nov 11 22:42:47 GMT 2012

Yes, you will get positive energies if you use the default (cc-pVDZ) basis set, but not if you use an appropriate extended basis set.

On 11 Nov 2012, at 08:33, 이천우 <clee at ajou.ac.kr> wrote:

> Could someone tell me how to write the MRCI script file for the (first) singlet Pi_u state of H2 molecule?
> With
> HF
> {multi; occ,3,1,1,0,3,1,1;wf,2,2,0}
> Ci
> I only get the positive energy for any R value.
> Best regards,  Chun-Woo Lee
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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 
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