Hi everyone,
The question of quantum theory used and resp fitting method have been
asked previously in the forum.
I´m planning to obtain parameters to a series of organic molecules (no
metal atoms) through antechamber.
I´ve read several considerations about basis set dependence of the mep map
obtained, but i don´t find clear the idea regarding to quantum theories,
specially MP2, DFT and HF.
I´ll 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
SPAIN
T: 00 34 923294474
Fax: 00 34 923294574
email:eneas.usal.es
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Received on Tue Jul 16 2013 - 07:30:02 PDT
