Subject: Re: PES of water

From: Wai-To Chan <[email-masked]>
Date: Sat, 21 Jul 2001 01:14:27 -0400 (EDT)

<<<<<<<<<<<<<<<<<<<,
Hello,Netters:
      I would like to be able to obtain the energies of a water
      molecule at certain bond distances between the minimum configuration up
      to bond dissociation to H and OH. How can one do this on Gaussian 98?
      (DFT,B3LYP,6-31G-d). Any help would be appreciated.
>>>>>>>>>>>>>>>>>>>>>>>>>>.

            The 'Scan' keyword in g98 should allow you 
to calculate a PES over a specified grid of geometries. I wonder if 
what you need is a functional representation of the PES of water?
If that is what you want you can always use what 
is given in John Murrell's textbook "Molecular potential energy functions".
More accurate potential function for water should be available from
recent literature. 

	BTW, DFT won't give a correct characterization of the H2O PES near 
the dissociation limit. 

Wai-To Chan