Local orbital eigenvalues and basis set balance
β Scribed by William E. Palke
- Publisher
- Springer
- Year
- 1987
- Tongue
- English
- Weight
- 228 KB
- Volume
- 71
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
## Abstract A new scheme for deriving localized basis orbitals (LBOs) and for obtaining integral transformations from the basis orbitals (BOs) to the LBOs has been introduced. The scheme was tested at the __ab initio__ HartreeβFock level using the STOβ3G basis set. It has been revealed that it prov
## Abstract A new procedure is presented for introducing arbitrary orbitalβorthogonality constraints in the variational optimization of otherwise nonorthogonal multiconfiguration electronic wave functions. It is based on suitable analytical changes to the expressions for the first and second deriva
The use of identical basis sets for monomer and dimer, in intermolecular ealcuhtions, is discussed. Evidence is presented that such a technique eliminates a basis set extension effect and gives a considerably better description of the intermolecular interaction than normal supermolecule calculations
Em-opPen dc CaIcrtl Alomiqur cl Mol&rrIaire. CECAM. Bt?fin~~~d 506. 91 Cantpus d'Orsay. Fv-ance Receivcrl 9 October 1970 The'concept of constructing moleculnr wivcfunctions using basis sets whose members consist of both Slater-type and gaussian-type atomic orbit:ds is ex:lmined through pilot SCF cal