Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries

  • Brian J. Duke
  • Published 2001 in Journal of Computational Chemistry

Abstract

Spin–orbit correction terms for use in Gaussian-2 theory and other model chemistries for third-row atoms and molecules are calculated by several methods with the objective of finding a reliable method that can be applied in a routine and economical manner in the spirit of Gaussian model chemistries. The results are evaluated for the test set of molecules… (More)
DOI: 10.1002/jcc.1108

Topics

3 Figures and Tables

Cite this paper

@article{Duke2001ChoiceOS, title={Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries}, author={Brian J. Duke}, journal={Journal of Computational Chemistry}, year={2001}, volume={22}, pages={1552-1556} }