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.
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Initio Electronic Structure Calculations
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