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Guidelines for presentation of methodological choices in the publication of computational results: Ab initio electronic structure calculations
Author(s) -
Boggs James E.
Publication year - 1999
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19991115)20:14<1587::aid-jcc12>3.0.co;2-c
Subject(s) - presentation (obstetrics) , ab initio , computer science , computation , ab initio quantum chemistry methods , electronic structure , computational chemistry , data science , management science , information retrieval , chemistry , algorithm , engineering , medicine , molecule , radiology , organic chemistry
Abstract Guidelines 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. ©1998 by IUPAC