AMBER Archive (2006)

Subject: Re: AMBER: ab initio terminology query

From: Adrian Roitberg (
Date: Wed Nov 01 2006 - 13:01:38 CST

Jiri Sponer wrote:
> Hi Ross,
> standard notation is single point//geometry for few decades.
> If it is written differently then it is a strange
> terminology and is confusing.
> I would suggest to correct it.
> Best wishes, Jiri
> .

To complement Jiri's (and Gustavo's) comments:

A very useful document out there for QM (and MM also) is the IUPAC
document with guidelines for publication of computational data.

This file can be found at

A little snippet is shown below

"(a) Use a slash to separate the electronic model from the basis set,
such as RHF/3-21G or MP2/6-31G**. Use a double slash if the model used
for a subsequent single point calculation differs from the model used
for geometry optimization, such as MP2/6-31G**//RHF/3-21G*. The method
for the single point calculation should come before the //."

                            Dr. Adrian E. Roitberg
                              Associate Professor
               Quantum Theory Project and Department of Chemistry

University of Florida PHONE 352 392-6972 P.O. Box 118435 FAX 352 392-8722 Gainesville, FL 32611-8435 Email ============================================================================

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