COMMISSION ON MOLECULAR STRUCTURE AND SPECTROSCOPYSUBCOMMITTEE
ON THEORETICAL CHEMISTRY
Number: 155/1/95
Title: Guidelines for the Presentation of Methodological
Choices in the Publication of Computational Results
Coordinator(s): J.E.
Boggs
Remarks: In collaboration with Commission I.7
Completion Date: 2001 - abandoned
Objective:
The current availability of commercial suites of programs for computation
of molecular properties has brought the power of this approach into
the hands of chemists in many disciplines. As a consequence, computational
results now appear in many papers that are primarily reports of experimental
results. Most major program systems provide considerable flexibility
in methods that can be used, and it is important that the published
results specify all of the necessary information about exactly how
the calculation was performed. There is no intent to recommend what
methods should be used, but rather to ensure clarity and completeness
in reporting what was done. The list will include choices for ab initio,
semi empirical and molecular mechanics methods. The project will produce
a short list of computational choices that should be specified in
published research reports. In addition to providing clarity for the
reader, the list may induce researchers to consider the alternatives
available to them. After consultation within the community, and after
approval by IUPAC, the list will be distributed to Journal Editors
with the request that they send it to authors and referees of appropriate
papers.
Progress:
The project has evolved to separate the work on the three types of
calculation.
