I  U  P  A  C






News & Notices

Organizations & People

Standing Committees

Divisions

Projects

Reports
..By Year
..By Division
..Other Committees
..Provisionals

Publications

Symposia

AMP

Links of Interest

Search the Site

Home Page

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 Pure Appl. Chem., Vol. 70, No. 4, pp. 1015-1018, 1998.

PHYSICAL CHEMISTRY DIVISION

COMMISSION ON MOLECULAR STRUCTURE AND SPECTROSCOPY

SUBCOMMITTEE ON THEORETICAL CHEMISTRY

 

Guidelines For Presentation Of Methodological Choices In The Publication Of Computational Results -A. Ab Initio Electronic Structure Calculations

James E. Boggs

Synopsis: Guidelines are presented to assist authors in preparing manuscripts that describe the results of ab initio computation. These guidelines are not intended to recommend how ab initio calculations should be done, but rather to ensure that the reader can have a clear understanding of what actually was done. They are written in a form to facilitate reprinting in original research journals and as information sheets that can be distributed to authors and reviewers.

Download a pdf File (18K)
Download an Enriched Text File (18K)

 

 


Page last modified 13 July 1999.
Copyright ©1997, 98, 99 International Union of Pure and Applied Chemistry.
Questions or comments about IUPAC, please contact, the Secretariat.
Questions regarding the website, please contact web manager.