AMBER Archive (2006)

Subject: Re: AMBER: RE: Amber: ZN-complex file

From: FyD (fyd_at_u-picardie.fr)
Date: Wed Nov 29 2006 - 01:21:19 CST

Quoting Fenghui Fan <fenghui_fan_at_yahoo.com>:

> For gaussian, which base set has Zn? I know there are
> several base sets, but one source says the 6-31G* can
> recognize Zn.

R.E.D. automatically interface Gaussian with the HF/6-31G* basis set
(no effective core potential) for Sc-Zn metals. Now you can easily
change this in the code and add for instance DFT keywords.

regards, Francois

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