Choice of Spin–Orbit Correction Terms in Gaussian Model Chemistries
✍ Scribed by Brian J. Duke
- Publisher
- John Wiley and Sons
- Year
- 2001
- Tongue
- English
- Weight
- 93 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0192-8651
- DOI
- 10.1002/jcc.1108
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✦ Synopsis
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 and ions used in the original extension of Gaussian‐2 theory to third‐row atoms. Further results are presented for systems where Gaussian‐2 results are reported in the literature without spin–orbit correction terms and for some larger molecules. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1552–1556, 2001