Pure and Applied Chemistry

Pure Appl. Chem., 1998, Vol. 70, No. 4, pp. 1015-1018

http://dx.doi.org/10.1351/pac199870041015

PHYSICAL AND BIOPHYSICAL CHEMISTRY DIVISION
COMMISSION ON MOLECULAR STRUCTURE AND SPECTROSCOPY

Guidelines for presentation of methodological choices in the publication of computational results. A. Ab initio electronic structure calculations (IUPAC Recommendations 1998)