[molpro-user] Define special electronic states

Peter Knowles KnowlesPJ at Cardiff.ac.uk
Mon Sep 11 08:56:11 BST 2006

You can find some help for this in the manual. First of all, it is  
possible to control the full-point-group orbital occupancy of a  
single determinant in the Hartree-Fock program: see http:// 
www.molpro.net/info/current//doc/manual/node161.html . For linear  
molecules, in MCSCF it is also possible to control the overall Lz  
quantum number: see http://www.molpro.net/info/current//doc/manual/ 

Peter Knowles

On 8 Sep 2006, at 09:27, 张士扬 wrote:

> Dear All,
>   Is it possible to define the symmetry group(not Ci card) of  
> polyatomic moleculars whose symmetry are higer than  
> C2v,C2h,D2h.....such as CH3Cl+? I want to define its special  
> electronic states. How can I manage this goal?
>   Thanks very much for your help.
>                                      Yours,
>                                         Zhang Shiyang

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 http://www.cardiff.ac.uk/chemy/ 

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