๐”– Bobbio Scriptorium
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A study of localized molecular orbitais by the group theory method and its approach to the many-electron correlation problem: Part 2. The point group symmetry and calculation program of spin-free Hamiltonian matrix elements

โœ Scribed by Taijin Zhou


Book ID
113257424
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
536 KB
Volume
236
Category
Article
ISSN
0166-1280

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๐Ÿ“œ SIMILAR VOLUMES


Study of localized molecular orbitals us
โœ Taijin Zhou; Aimin Liu ๐Ÿ“‚ Article ๐Ÿ“… 1994 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 682 KB

Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un

Study of localized molecular orbitals us
โœ Taijin Zhou ๐Ÿ“‚ Article ๐Ÿ“… 1993 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 627 KB

using the group symmetrical localized molecular orbitals (SLhfOs) as configuration-generating orbitals (CGOs) of many-electron wave functions, the symmetry adaptation of many-electron spaces is greatly simplified, and novel orthogonal bonded functions (OBFs), as complete space-and spin-adapted antis