[molpro-user] FCI one electron properties

[Peter Knowles]

Yes, this can be done by saving the density matrix:

geometry={he}
rhf
{ci;expec,sm}
{fci;dm,5000.2}
{prop;density,5000.2;sm}

Peter

On 1 May 2009, at 22:11, Jason Byrd wrote:

> Dear molpro users,
>
> Is it possible to make FCI do one electron expectation values?
>
> Thankyou,
> Jason
>
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Prof. Peter J. Knowles
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