Subject: Transition State Calculation with Gaussian

From: Donghai Sun <[email-masked]>
Date: Wed, 8 Nov 2000 15:01:09 -0700 (MST)

Hi, I want to use gaussian to calculate the transition state structure for
Cu compound, like the zeolite ZCu adsorbed with NH3 or NOx species. What
the basis set should I use in the input file? What method should I choose
in the calculation? Would you please give me more positive suggestion on
such calculation?

Thanks for your kind favor!

donghai

Donghai Sun
Department of Bio, Chemical and Materials Engineering
Arizona State University
Tel: 480-965-8509 (O) (FAX)
     480-446-8666 (H)
Email: [email-masked]