summary of DFT and H-bonding
In response to my question about the suitability of various functionals to
handle hydrogen bonding, I received the following replies:
1.)J. Spanget-Larsen: Chem.Phys. 24 (1999)
2.) Jim Kress' site on his work on the water dimer:
actual URL is
quite long, but a search using www.kressworks.com pulls up the site
listing. The site itself is quite informative and beautifully designed.
3.)George Papamokos suggested J. Chem. Phys. (2001) 114 (9) 3949.
I also found a reference for anyone who is approaching 3D ab initio
periodic structure programs for the first time:
Rev. Mod. Phys. Vol. 64 Number 4 1045-1097. This review covers a lot of
ground. It might not be the most recent, but it certainly is a quite
comprehensive guide to the concepts and theories in modelling the solid
Thanks to everyone who answered my questions.
Mary V. O'Connor, Ph.D.
Rm. 235 Hilgard Hall
University of California
Berkeley, CA 94720