Re: [AMBER] MP2 for RESP

From: Ben Roberts <ben.roberts.geek.nz>
Date: Tue, 27 Mar 2012 09:26:07 +1300

Hi Tong (or is it Zhu?),

On 26/03/2012, at 9:46 PM, Tong Zhu wrote:

> I want to obtain the electrostatic potential in order to get RESP
> Charges. Does MP2 method gives more accurate results than B3LYP? Or
> B3LYP is better? I have a Zinc ion in my model system.

For a system containing metal ions, I'd tend to use a DFT functional, like B3LYP. MP2 often scales more poorly than a density functional method, and with metal ions you often don't get significant accuracy improvements.

The official RESP method calls for HF/6-31G*, but I think again that DFT is better than HF for metal ions.

Best,
Ben
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Received on Mon Mar 26 2012 - 13:30:03 PDT
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