[molpro-user] Re: matrix operations

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Tue Mar 15 08:40:51 GMT 2005

Please note that in Molpro 2002.6, the density matrix is not available 
for QCISD(T), and the result of the suggestion below is in fact just the 
QCISD density matrix without the (T) correction!


AST wrote:
> Dear Molrpo users!
> The problem sorted, sorry for rather stupid question.
> the line
> qcisd(t);dm,6000.2
> instead of 
> qcisd(t)
> should be added.
> and the density must be read in from 6000.2 later on.
> Thanks,
> Akyl.
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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  WWW 

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