[molpro-user] Hartree Fock exchange
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
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).
More information about the Molpro-user