[molpro-user] Full CI oscillator strength

[Wu, Wei]

Dear Peter,

  Many thanks for your help.

Best regards,

Wei

> On 1 Mar 2017, at 08:44, Peter Knowles <KnowlesPJ at cardiff.ac.uk> wrote:
> 
> This can’t be done in the full CI code that you get by using the FCI command. However if you have a relatively modest number of orbitals, you can do this either in the MCSCF module, or MRCI using the NOEXC option; if you do several states, the dipole transition moments are calculated automatically.
> 
> geometry={B;H,B,3}
> rhf
> {casscf;wf,symmetry=1;state,2;wf,symmetry=2;wf,symmetry=3};
> {mrci;wf,symmetry=1;save,5001.1;noexc};
> {mrci;wf,symmetry=2;save,5002.1;noexc}
> {mrci;trans,5001.1,5002.1}
> 
> Peter
> 
>> On 28 Feb 2017, at 14:56, Wu, Wei <wei.wu at ucl.ac.uk> wrote:
>> 
>> Dear Molpro users,
>> 
>> I am new to Molpro. Would anyone know how to compute oscillator strength in the Full CI program (I mean keyword)? Thanks.
>> 
>> Kind regards,
>> 
>> Wei
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> 
> --
> Prof. Peter J. Knowles             
> School of Chemistry, Cardiff University, Main Building, Park Place, Cardiff CF10 3AT, UK
> Telephone: +44 29 208 79182
> Email: KnowlesPJ at Cardiff.ac.uk 
> 
> Yr Athro Peter J. Knowles
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