On the application of the counterpoise correction for the basis set superposition error in geometry optimization calculations of molecular systems: some inconsistent results
β Scribed by C. Barrientos; J. A. Sordo
- Publisher
- Springer
- Year
- 2007
- Tongue
- English
- Weight
- 193 KB
- Volume
- 118
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract Basisβset balance parameters, defined in terms of various projections of an abstract force vector in the space spanned by the logarithms of orbital exponents, are evaluated for a sample of 100 Gaussian basis sets. These basis sets are taken from a random Gaussian distribution of bases,
## 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