Guidelines for presentation of methodological choices in the publication of computational results B. Semiempirical electronic structure calculations

摘要

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.