Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

19703,409 citationsJournal Article

Authors

Arthur J. H. Wachters · IBM (United States)

Abstract

A Gaussian basis set consisting of 14s-type, 9p-type, and 5d-type functions has been optimized for the third-row atoms up to Zn. Energy values are reported for different contractions of this basis set.

Topics & Keywords

Spectroscopy and Laser Applications Molecular spectroscopy and chirality Advanced Chemical Physics Studies

UN Sustainable Development Goals

Affordable and clean energy

Publication Details

Published in: The Journal of Chemical Physics

Volume 52, Issue 3, pp. 1033-1036

DOI: 10.1063/1.1673095

Field-Weighted Citation Impact: 6.39