[molpro-user] Problem with hight spin multiplicity

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Fri May 20 09:29:23 BST 2011

This is a bug which we have now fixed in the development version of Molpro, and which will be merged back into 2010.1 in due course.

On 13 May 2011, at 20:18, anirban mandal wrote:

> Dear Molpro users,
> I have been trying to do some calculations on a Ru8 cluster. The system has spin multiplicity=23. I am using a core potential, so total number of electrons=128. I used wf,128,1,22. But the output is printing "Illegal spin or symmetry". Could anyone please tell me if I am doing something wrong or is it something to do with Molpro. Thanks guys.
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Prof. Peter J. Knowles             
School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
Email KnowlesPJ at Cardiff.ac.uk 
WWW http://www.cardiff.ac.uk/chemy/contactsandpeople/academicstaff/knowles.html
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