Guidelines for presentation of methodological choices in the publication of computational results: Ab initio electronic structure calculations



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. ©1998 by IUPAC