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Fundamentals of an orthonormal basis set molecular orbital theory

✍ Scribed by K.R. Roby

Publisher
Elsevier Science
Year
1972
Tongue
English
Weight
389 KB
Volume
12
Category
Article
ISSN
0009-2614

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✦ Synopsis

The formulation of molecAr orbital theorv in terms of orthonormal basis sets is shown to lead in principk to the elimination of multicentre electron repulsik integrals.

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

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## Abstract Information theory can be used to evaluate the quality of a wave function by considering its ability to give values for some observables as close as possible to the experimental ones. A new method for improving the quality of a wave function is proposed. This paper deals exclusively wit