For the publication of research results, the chemical sciences community has had a long history of requiring authors to provide sufficient data so that their research results and procedures can be (1) understood, (2) critically evaluated, and (3) replicated by other competent scientists. The emergence of computational chemistry as a distinct area of research presents new challenges in defining criteria to meet these obligations. While much of the long-standing paradigm for experimental chemistry can be directly transferred to computational chemistry, some differences are apparent. A computational study does not give a product for which one can measure physical properties, nor are percent yields and recoveries available to demonstrate experimental success. Nonetheless, it is imperative that computational results be able to withstand the same scientific scrutiny as experimental ones.
Like all fields of scientific endeavor, computational chemistry is also a dynamic science. The continuous and dramatic improvements in computational algorithms and increases in computing power over the last decade have made possible the study of chemical problems for which solutions by computational means previously were unattainable. Moreover, advances in computer technology have also changed the way these computational studies are carried out. For any new study, the traditional search for the nearest energy minimum may no longer be adequate, fewer assumptions and approximations may be acceptable, and even the nature of the data to be stored and reported may have evolved. For example, many computer algorithms have become sufficiently fast and convenient that it is more efficient to repeat some part of the overall calculation than to save and record the corresponding data that it generates.
This document has been developed to provide guidance to chemists who employ computations of molecular structure, properties, reactivity, and dynamics as either a part or as the main thrust of a research report. It is derived in part from earlier work carried out by the Provisional Section Committee on Medicinal Chemistry of IUPAC (Gund, P.; Barry, D. C.; Blaney, J. M.; Cohen, C. N. J. Med. Chem., 1988, 31, 2230–2234). ©1998 IUPAC