Subject: Effects of pH

From: "Mire Zloh" <[email-masked]>
Date: Mon, 3 Dec 2001 21:51:51 -0000

Hi,

I would like to do abinitio or semiempirical calculations of molecule at different pH in order to study effect of pH on electronic properties. I am using Gamess US and MOPAC and I am not sure how to set it up.

I would be grateful if somebody could give me pointers how such effects could be studied.

Best regards,

Mire

Mire Zloh
School of Pharmacy
29 Brunswick Square
London WC1N 1AX