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Pure Appl. Chem., Vol. 72, No. 8, pp. 1449-1452, 2000.

 

PHYSICAL CHEMISTRY DIVISION

COMMISSION ON MOLECULAR STRUCTURE AND SPECTROSCOPY

SUBCOMMITTEE ON THEORETICAL CHEMISTRY

Guidelines for preservation of methodological choices in the publication of computational results: B. Semiempirical electronic structure calculations (Technical report)

James J. P. Stewart

Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, Colorado 80921 USA

Abstract: Guidelines are presented to assist authors in preparing manuscripts that describe the results of semiempirical computations. These guidelines are not intended to recommend how semiempirical 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.

> View corresponding project

> Download full text - pdf 19KB

> link to Part A. Ab Initio Electronic Structure Calculations

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