A simple set of rules for choosing gaussian basis sets for molecular pola+ability calculations is proposed. The rules have been applied in coupled Hartree-Fock calculations on several frrst row diatomics and have been found to give polarizabilities accurate to within 2%. Because of their simolicitv
Molecular electric polarizabilities. Electronic-field-variant (EFV) gaussian basis set for polarizability calculations
β Scribed by Andrzej J. Sadlej
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 441 KB
- Volume
- 47
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
## Abstract Calculations of molecular polarizabilities require basis sets capable of accurately describing the responses of the electrons to an external perturbation. Unfortunately, basis sets that yield suitable quantitative results have traditionally been allβelectron sets with large numbers of p
## I A particular formulation of the distributed Gaussian basis-set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H:+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results a