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

[Peter Knowles]

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.

Peter

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
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Cardiff CF10 3AT, UK
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