Physical Chemistry Division Commission on Molecular Structure and Spectroscopy^* Subcommittee on Theoretical Chemistry^**

Guidelines for Presentation of Methodological Choices in the Publication of Computational Results—A. Ab initio Electronic Structure Calculations^***

Boggs, James E.

¹Department of Chemistry, The University of Texas, Austin, TX 78712

Structural Chemistry 10(1):p 67-70, February 1999.

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.

Physical Chemistry Division Commission on Molecular Structure and Spectroscopy* Subcommittee on Theoretical Chemistry**

Guidelines for Presentation of Methodological Choices in the Publication of Computational Results—A. Ab initio Electronic Structure Calculations***

Physical Chemistry Division Commission on Molecular Structure and Spectroscopy^* Subcommittee on Theoretical Chemistry^**

Guidelines for Presentation of Methodological Choices in the Publication of Computational Results—A. Ab initio Electronic Structure Calculations^***