[molpro-user] exchange energy

[Fred Manby]

Dear Andreas

For closed shells this is easy. Try:

geometry={ne}
hf
{matrop
load,den
exch,k,den
coul,j,den
trace,ek,k,den,-0.5
trace,ej,j,den}

Regards

Fred

On 16 Jun 2007, at 10:39, ahauser at sbox.tugraz.at wrote:

> Dear Molpro Users,
>
> is it somehow possible to extract the exchange / inter-electron  
> Coulomb energy contributions to the two-electron energy for  
> calculations at HF level of theory?
>
> Thanks in advance,
> Andreas Hauser
>

--
Dr Fred Manby
Centre for Computational Chemistry
School of Chemistry
University of Bristol
Bristol BS8 1TS, UK
+44 117 92 (87664)



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