AMBER Archive (2006)

Subject: Re: AMBER: ab initio terminology query

From: Jiri Sponer (sponer_at_ncbr.chemi.muni.cz)
Date: Wed Nov 01 2006 - 05:59:04 CST

Lower level (HF in this case) is optimization,
higher level (DFT) is the single point property calculation.

Best wishes Jiri

-------------------------------------------------------
Jiri Sponer
Professor of Biophysics
Institute of Biophysics
Academy of Sciences of the Czech Republic
Kralovopolska 135
CZ-61265 Brno
Czech Republic
e-mail: sponer_at_ncbr.chemi.muni.cz
fax: 420 5412 12179
phone: 420 5415 17133
http://www.ibp.cz/labs/LSDNA/
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> Dear Amber users
>
> I'm having some disagreement with work coleagues of mine over some of
> the standard terminology used in residue development.
>
> In the following example: Data was computed at the
> "B3LYP/6-31++G(2d,2p)//HF/6-31G(d) level of theory"
>
> In the above, my take on the terminology is this:
>
> The portion to the left of the double slash
> (i.e.B3LYP/6-31++G(2d,2p))denotes the level of theory for the
> optimisation, whilst the portion to the right of the double slash
> (HF/6-31G(d)) represents the level of theory used to generate the
> electrostatic potential. Am I right?
>
> If I am right, is it always the case that the first portion denotes
> information for optimisation, and the second portion information for
> deriving the electrostatic potential?
>
> many thanks
>
> Hayden Eastwood
>
>
>
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