[molpro-user] Full CI oscillator strength

[Peter Knowles]

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
Yr Ysgol Cemeg, Prifysgol Caerdydd,
Prif Adeilad, Plas y Parc
Caerdydd CF10 3AT, DU
Ffôn: +44 2920 879182
Ebost: KnowlesPJ at Caerdydd.ac.uk
Ysgrifennwch ataf yn Gymraeg neu Saesneg