Amber5 RESP (fwd)

From: Simon Cross <>
Date: Wed 22 Nov 2000 13:55:10 +0000 (GMT)

Hello, I'm trying to parameterise partial charges for a phosphonate for
use in Amber5. I have used Gaussian98 to calculate the dihedral torsion
barriers for 3 crucial bonds and also have a globally optimised
structure. These have been optimised using #HF/3-21G* within
Gaussian98. For parameterisation of the charges within Gaussian however,
the Amber web page seems to use HF 6-31G*, but the readme file within the
software seems to imply using the mp2 6-31G* basis set to get the ESP
charges. Can anyone tell me which is correct to use?



Simon Cross
School of Chemistry
University of Nottingham
tel. 0115 9514193
Received on Wed Nov 22 2000 - 05:55:10 PST
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