AMBER Archive (2006)

Subject: AMBER: ab initio terminology query

From: HL Eastwood (
Date: Wed Nov 01 2006 - 05:38:24 CST

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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