Are these definitions correct for the functionals I am trying to define?


Click here for full thread
Forum Vet
4:11:48 PM PST - Tue, Jan 22nd 2013
beckehandh
Beulahsu,
After reading the G09 documentation, one can conclude that the bHandH functional in G09 and
the beckehandh functional in NWChem are different
in the correlation contribution.
To reproduce the G09 bHandH functional in NWChem you should write the following input lines.

dft
xc hfexch 0.5 slater 0.5 lyp
end