AMBER Archive (2006)

Subject: AMBER: Details about Gaussian basis set for Cobalt complex

From: S.Sundar Raman (
Date: Sun Aug 20 2006 - 09:07:57 CDT

Dear amber Friends
I would like to compute the RESP charge for Cobalt 3+ complex. I had gone
through the following article which calculates the RESP charge for the
cobalt hex amine complex and used those values in Amber simulation.

*Insight into the stabilization of A-DNA by specific ion association:
spontaneous B-DNA to A-DNA transitions observed in molecular dynamics
simulations of d[ACCCGCGGGT]2 in the presence of hexaamminecobalt(III) •
**Structure, Volume 5, Issue 10, 15 October 1997, Pages 1297-1311 *
Thomas E Cheatham, III and Peter A Kollman

I would like to calculate Co 3+ complex ESP charges using Gaussian
package. I tried with Hf/6-31G** basis set. It failed with an error "*GetVDW:
no radius for atom 1 atomic number 27*". Therefore i would like to know
the basis set which has information about Cobalt 3+. Eagerly waiting for
your valuable reply.

S.Sundar Raman
Chemical Lab,
ph: 044-24411830

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