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Pure Appl. Chem., Vol. 70, No. 4, pp. 1015-1018, 1998.
COMMISSION ON MOLECULAR STRUCTURE AND SPECTROSCOPY
SUBCOMMITTEE ON THEORETICAL CHEMISTRY
Guidelines For Presentation
Of Methodological Choices In The Publication Of Computational Results -A.
Ab Initio Electronic Structure Calculations
James E. Boggs
are presented to assist authors in preparing manuscripts that describe the
results of ab initio computation. These guidelines are not intended to recommend
how ab initio calculations should be done, but rather to ensure that the reader
can have a clear understanding of what actually was done. They are written
in a form to facilitate reprinting in original research journals and as information
sheets that can be distributed to authors and reviewers.
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