Re: CCL:Why aren't DFT methods suitable for long distance interactions?
- From: csonka <csonka -8 at 8- web.inc.bme.hu>
- Subject: Re: CCL:Why aren't DFT methods suitable for long distance
interactions?
- Date: Fri, 15 Oct 1999 09:34:12 +0200
Dear Yubo Fan and CCL readers,
I agree with the opinion of Lou Noodleman. DFT in the form of gradient
corrected potentials (GGA) has
proved suitable for many applications involving H-bonds. (LSDA is not
suitable).
I would like to add one probably important success of GGA-ACM-DFT: the
description of OH...O interactions in sugar molecules.
The following paper discusses some details:
G.I. Csonka et al: Chem. Phys. Lett. 257 (1996) 49-60.
futher references can be found on my home page.
It is also true that that quite weak H-bonds are difficult for DFT. Weak
long range Van der Waals interactions
(dispersion energies) are missing from DFT.
Walter Kohn was working on dispersion energies within DFT framework
(DFT97, Wienna). Also John Perdew had some interesting papers about the
long range interactions.
Gabor I. Csonka Budapest University of Technology
FAX: (361) 463.36.42 Inorganic Chemistry Dept. Ch. Bldg
csonka -8 at 8- web.inc.bme.hu H-1111, Bp. Szent Gellert ter 4
http://web.inc.bme.hu/~csonka/csg.html
http://www.ch.bme.hu/inc/csg.html