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Basis set dependence of localized orbitals

✍ Scribed by Ede Kapuy; Cornelia Kozmutza; Raymond Daudel; Michael E. Stephens

Publisher
Springer
Year
1978
Tongue
English
Weight
438 KB
Volume
50
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES

Localized basis orbitals: Minimization o
Localized basis orbitals: Minimization of 2-electron integrals array and orthonormality of basis set
✍ N. A. Anikin; V. L. Bugaenko; M. V. Frash; L. Gorb; J. Leszczynski πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 144 KB

## 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__ Hartree‐Fock level using the STO‐3G basis set. It has been revealed that it prov

Ghost orbitals and the basis set extensi
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✍ N.S. Ostlund; D.L. Merrifield πŸ“‚ Article πŸ“… 1976 πŸ› Elsevier Science 🌐 English βš– 305 KB

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