[molpro-user] implementation of revPBE exchange functional within molpro
Garold Murdachaew
murda at sissa.it
Sun Jan 22 17:18:48 GMT 2006
I am wondering if anyone has implemented the revPBE exchange functional
[as described in Y. Zhang and W. Yang, Phys. Rew. Lett. 80 890 (1998)]
within molpro. It should be relatively easy as it requires the change
of just a single parameter value (from 0.804 to 1.245). Is there a patch
to add this? Or can one simply edit some files and recompile?
Thank you in advance,
--Garold Murdachaew
More information about the Molpro-user
mailing list