## Banned By GaussianBrief "Guidelines for Theoretical Calculations" can be found in the ACS journals where editorial policies are discussed, e.g., the first issue of the year of J. Phys. Chem. A, etc. The detailed guidelines are outlined in the following articles: 1.
Pure
Appl. Chem. 1998, vol. 70, p. 1015 The second paper is the most relevant. In the abstract it says: "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." And among the conclusions are: 2. "Reproducibility of computations should be a defining goal in reporting computational results. Sufficient technical details should be provided to allow a reader to reproduce the results of any calculations. Note that strict reproducibility of computations may be precluded by differences among computers (e.g., differences in operating systems, host-based algorithms, machine precision, etc.), software (e.g., installation procedures and programming modifications), and applications (e.g., for probabilistic methods such as Monte Carlo calculations)." and 5. "An adequate specification of the computer program used to carry out the calculations is essential. If the calculations were carried out with commercially available software, the investigator must list the source, version number, and force field employed. Any program modifications and any differences from the published version (including changes in parameters) must be fully described or available to other investigators upon request. Changes in parameters, program options (e.g., dielectric constant, nonbonded cutoffs, etc.) affecting reproducibility of the calculation, and program constraints must be fully described in the article. If the program is not available, commercially or otherwise, the authors must specify sufficient detail that the calculation could be reproduced." |