[molpro-user] Spin-Orbital Coupling and Molecular orbitals coefficients

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Tue Apr 18 07:33:55 BST 2006

I'm not sure I understand what you mean by question 1. The code
evaluates matrix elements of the spin-orbit part of the Breit-Pauli
operator between multireference configuration interaction wavefunctions.

The coefficients that you see with gprint,orbital give the linear
combination of (symmetry-adapted atomic) basis functions that defines
the orbital set in question.  You can see the definition of the basis
functions by specifying gprint,basis . You seem also to be asking for
advice on which set of orbitals is appropriate for the analysis of your
problem; I think such advice is rather difficult to give without knowing
what you are trying to do or understand.


Wang Mingwei said the following on 15/04/2006 04:22:
> Hello everyone,
> There are two questions in my work:
> Firstly, is the second-order perturbation for the energy being taken 
> into consideration in the MOLPRO program when I do a spin-orbit coupling 
> calculation?
> Secondly, what do the coefficients mean in the Electron Obitals' part in 
> the output file after a ROHF calculation using ANO basis set? Also, the 
> Natural Orbital's coefficients in the MCSCF output and MRCI output, what 
> do they mean? If I want to analyse the weight of atomic orbitals 
> composing one molecular orbital, which one of the above mentioned 
> coefficients should i used?
> Thanks for any reply.
> mingwei

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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