PES of water.



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