[AMBER] Resp fiiting method and theory

From: <eneas.usal.es>
Date: Tue, 16 Jul 2013 16:22:56 +0200

Hi everyone,

The question of quantum theory used and resp fitting method have been
asked previously in the forum.

Im planning to obtain parameters to a series of organic molecules (no
metal atoms) through antechamber.

Ive read several considerations about basis set dependence of the mep map
obtained, but i dont find clear the idea regarding to quantum theories,
specially MP2, DFT and HF.

Ill apreciate if anyone could share their opinions about the use of this
theories and if there is some papers that mention some comparative study.

Kind regards

Carlos T. Nieto

Carlos T. Nieto
Organic Chemistry Department
University of Salamanca
Avda de los Caidos s/n
37008 Salamanca
T: 00 34 923294474
Fax: 00 34 923294574

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Received on Tue Jul 16 2013 - 07:30:02 PDT
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