Because MOPAC is a computational chemistry tool, it should be fast, accurate, versatile, and easy to use. Any proposed contribution to MOPAC should improve one or more of these features without significantly degrading any of the others.
New features represent the results of considerable research efforts. Therefore, in order to ensure proper accreditation, prospective donors are requested to publish their work in refereed journals. That way, the provenance of the feature can be protected. Once accepted for publication, the authors are invited to submit the following materials:
(A) The new feature in a working copy of MOPAC.
(B) Test data and output
(C) A description of the new feature and journal article.
Please supply a description of the bug, complete with a concise data set and output file that illustrates the bug. Bugs will be worked, and a corrected program made available as quickly as possible.
Please supply the source-code for the unmodified MOPAC and the version of MOPAC with the bug removed, complete with a concise data set and output files that illustrates the bug "before and after."
Please supply the source-code for the unmodified MOPAC and the version of MOPAC with the enhancement, complete with a concise data set and output files that illustrates the performance "before and after."