Re: CCL:Atomic charges and potentials in ABINIT v3.3.2 (fwd)



Geoff Hutchison,
 You are right. Please see response from Prof. Xavier Gonze:
 Also, ABINIT being oriented towards periodic solids,
 it has no Hartree-Fock capabilities (Hartree-Fock is quite useless
 for metals), and since some exact exchange is required for B3xxx,
 we do not offer these.
 Regards, Arvydas Tamulis
 *****************
 On Wed, 24 Apr 2002, Geoff Hutchison wrote:
 > > 2) Do it is possible to use well known potentials B3LYP, B3PW91 in
 > > ABINIT
 > > version 3.3.2 ?
 >
 > I don't believe so, though I'd be interested if you've heard that this
 > is possible. I don't know of any plane-wave DFT code that does the HF
 > portion of the B3 exchange functional.
 >
 > Regards,
 > -Geoff
 >
 > -------
 > -Geoff Hutchison	<hutchisn $#at#$ chem.nwu.edu>
 > Ratner/Marks Groups	(847) 491-3295
 > Northwestern Chemistry	http://www.chem.nwu.edu/
 >
 >