Computational Chemistry

1.0 Theoretical and computational studies

Authors should note the following guidelines for the preparation of computational papers, so that such material can be presented concisely and effectively.

• The purpose of the paper and the precise objectives of the calculations performed should be clearly stated; the results obtained should be reported only in so far as they relate to those objectives.
• Many papers use a routine procedure based on a well documented method, be it semi-empirical or ab initio. It is then sufficient to name the particular variant, referring to key papers in which the method was developed, to cite the computer program used, and to indicate briefly any modification made by the author. A review of the theoretical background would be out of place, but an author should say why the method is considered adequate for the purposes described.
• Extensive tabulation of numerical results, such as the magnitudes of atomic orbital coefficients, electron populations, contour maps of molecular orbitals and electron densities, and peripheral material of a similar nature, is normally unnecessary. Lengthy line-by-line discussion of such material is, as a general rule, unacceptable. Where an author considers that there is a special need to make such material available to other workers, as with highly accurate computations, for example, then this may be deposited as Electronic Supplementary Information. Such material should be submitted with the main paper, clearly distinguished from it, and referred to in the main text.
• For papers that report structures optimised by theoretical techniques, which have been shown to correspond to true energy minima by vibrational analysis, the coordinates should be provided as Electronic Supplementary Information.