AMBER Archive (2006)

Subject: Re: AMBER: ab initio terminology query

From: Adrian Roitberg (roitberg_at_qtp.ufl.edu)
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
www.iupac.org/reports/1998/7004boggs/guidelines.rtf

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 adrian_at_qtp.ufl.edu
============================================================================

To announce that there must be no criticism of the president,
or that we are to stand by the president right or wrong,
is not only unpatriotic and servile, but is morally treasonable
to the American public."
   --  Theodore Roosevelt
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu