Pure Appl. Chem., 2000, Vol. 72, No. 8, pp. 1449-1452
doi:10.1351/pac200072081449
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.
> link to Part A. Ab
Initio Electronic Structure Calculations