Modeling Nonlinear Optical Properties of Transition Metal Complexes. Basis Set, Effective Core Potential, and Geometry Effects
β Scribed by Cundari, Thomas R.; Kurtz, Henry A.; Zhou, Tie
- Book ID
- 120974674
- Publisher
- American Chemical Society
- Year
- 1998
- Tongue
- English
- Weight
- 122 KB
- Volume
- 102
- Category
- Article
- ISSN
- 1089-5639
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## Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a βFull Textβ option. The original article is trackable v
An extensive investigation of the basis-set effect on the predicted geometry of the redox pair [ R U ( N H ~) ~] ~+ / ~+ is presented. Basis sets where the core electrons have been replaced with a relativistic core potential as well as all-electron basis sets were tested. Best agreement with observa