Project Details:

Guidelines for the Presentation of Methodological Choices in the Publication of Computational Results

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.

The project has evolved to separate the work on the three types of calculation.

• Part A is for ab initio electronic structure calculations.
  Ref. Pure Appl.Chem., 70, pp.1015-1018, 1998.
• Part B is for Semiempirical electronic structure calculations.
  The report was approved by the Commission with minor corrections atthe General Assembly in Berlin. Ref. PureAppl. Chem.72(8), pp. 1449-1452, 2000.
• Part C is for molecular dynamics, molecular mechanicsand molecular modelling. It is currently in abeyance, awaiting thevolunteer time required to prepare a suitable document.