[molpro-user] CCSD-F12 correlation factor

[Kirk Peterson]

Jo,

it's the simple slater-type factor,  -exp^{-gem_beta*r_12}/gem_beta

See section 30.3 of the 2008.1 manual.

-Kirk

On May 6, 2009, at 5:56 PM, Joseph Lane wrote:

> Hi there
>
> What is the default correlation factor f(r_12) that is used for CCSD- 
> F12
> in Molpro 2008.1?
>
>
> Kind regards
>
>
> Jo
>
>
> -- 
> Joseph Lane
> Postdoctoral Research Fellow
> Department of Chemistry
> University of Otago
> P.O. Box 56
> Dunedin, New Zealand
> ph +64 3 479 7903
> email: jlane at chemistry.otago.ac.nz
>
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