Subject: PES of water.

From: "Mary O'Connor" <[email-masked]>
Date: Wed, 01 Aug 2001 12:30:34 -0400

I wish to thank everyone who offered answers regarding my question about
finding the energies of the water molecule at different geometries:
1.) Li Guohui: 2 published PES of water up to dissociation : one by
Rabitz of Princeton and another by Schwenke ( NASA). The Schwenke
results gets the better rating. Search JCP for papers.
2.) Pierre Vitorge said that my basis set was probably too small, but
that I could scan in the Z-matrix (after the geometry) data to be
scanned with the key code "S". My basis set would be far too small to
calculate the dissociation equilibrium.
 3.)Ned C. Haubein: start with right angle water and move one of the H
in 0.5 A increments using the modredundant keyword, and scanning the
atoms 4 times.

4.) Stefan Fau: suggested much of the same approach, using the "s"
keyword and modredundant to increase the variable 0.1 A per scan.
5.) Wang Dongqi: Optimize a water molecule, move a hydrogen in
predefined increments, and get the enrgy of the modified system.

Thank you all very much for your help, and I am trying out all of your
suggestions.

Mary O'Connor
Doctoral Candidate
Rutgers University
New Brunswick, NJ 08903 USA