[molpro-user] Hartree Fock exchange

Gerald Knizia knizia at theochem.uni-stuttgart.de
Thu Dec 2 10:53:07 GMT 2010

On Wednesday 01 December 2010 11:30, afshan mohajeri wrote:
> I am a molpro user who want to compute the Hartree-Fock exhange enrgy.
> In fact I want to know which keywork or HF option gives the HF-exchange
> energy?

What exactly do you mean by Hartree-Fock exchange energy? There is a exchange 
matrix, which is part of the Fock matrix. But I don't think the HF program 
calculates isolated exchange energies, as they cannot really be separated 
from the other electronic contributions. Maybe if we could help you further 
if you told us what you are up to.

That being said, you can probably calculate energy contributions like tr(d * 
k) (with d the 1-RDM and k the exchange matrix) anyway using the matrop 
program (``Matrix operations'' in the manual).
Gerald Knizia

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