CCL: Methods and basis sets comparison
- From: Miklos Kertesz <kertesz]|[georgetown.edu>
- Subject: CCL: Methods and basis sets comparison
- Date: Mon, 20 Feb 2006 08:38:52 -0500
Check papers by Alfred Karpfen with various co-authors. The Web of
Science is a good starting point.
--
Miklos Kertesz
Professor of Chemistry
Georgetown University
606 Reiss
Washington DC 20057-1227
Office: 202-687-5761
Fax: 202-687-6209
Email: kertesz,georgetown.edu
http://www.georgetown.edu/departments/chemistry/faculty/kertesz.htm
Pablo Echenique pnique..unizar.es wrote:
> Sent to CCL by: "Pablo Echenique" [pnique(a)unizar.es]
> Hello all,
>
> I am planning to carry out an extensive computational study of the accuracy
of different methods (HF, MP2 and B3LYP) and different basis sets in the
description of the conformational properties of small flexible peptides. I would
thank very much any one that could suggest me references in which methods and
basis sets are extensively compared (even if it is done on different molecules,
i.e., which are not peptides).
>
> Thank you very much in advance,
>
> Pablo Echenique
>
> ------------------------------------
> Pablo Echenique Robba
>
> Departamento de Fisica Teorica
> &
> Instituto de Biocomputacion y
> Fisica de los Sistemas Complejos
> BIFI
>
> Universidad de Zaragoza
> 50009 Zaragoza
> Spain
>
> Tel.: +34 976761260
> E-mail: pnique[#]unizar.es
> ------------------------------------>
>
>
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