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Compared performances of the molecular orbital and density functional theories for fragments of biomolecules

✍ Scribed by G. Berthier; B. Cadioli; E. Gallinella; A. Aamouche; M. Ghomi

Book ID
114142077
Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
818 KB
Volume
390
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

Analysis of molecular orbital wave funct
Analysis of molecular orbital wave functions in terms of valence bond functions for molecular fragments. I. Theory
✍ P. C. Hiberty πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 544 KB

## Abstract A method of expansion of molecular orbital wave functions into valence bond (VB) functions is extended to molecular fragments. The wave function is projected onto a basis of mixed determinants, involving molecular orbitals as well as fragment atomic orbitals, and is further expressed as