AMBER Archive (2008)

Subject: Re: AMBER: RESP

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Tue Jan 08 2008 - 13:49:31 CST

Quoting Syed Tarique Moin <tarisyed_at_yahoo.com>:

> I want to calculate RESP charge of copper+2
> coordinated with three histidine residues.
>
> I have optimized it but now i want to calculate single
> point calculation using b3lyp/cc-pVTZ but following
> error occurs!
> Standard basis: CC-pVTZ (5D, 7F)
> Atomic number out of range in ccpVTZ

Cu does not exist in cc-pVTZ.
Pick up a basis for Cu in https://bse.pnl.gov/bse/portal
Use the "b3lyp/Gen" keyword in the Gaussian input providing the Cu
Basis found.

regards, Francois

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