Subject: Re: PES of water

From: "Mary O'Connor" <[email-masked]>
Date: Fri, 20 Jul 2001 13:31:41 -0400

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.

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