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Non-orthogonal atomic orbitals

โœ Scribed by Louis Chopin Cusachs


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
327 KB
Volume
31
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES


Non-orthogonal atomic orbitals: Kinetic
โœ Louis Chopin Cusachs ๐Ÿ“‚ Article ๐Ÿ“… 1975 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 216 KB

hiinimum kinetic energy deorthogonalization leads to valence atomc orbit& whose kinetic energy is a simple function of tile orbital \_GI~~US, R;; l/Ri' (ill/fli), and the angular momentum quantum number, 1. We recently proposed [l] a minimum kinetic energy modification of the Raffenetti-Ruedenberg

Non-orthogonal localized orbitals and or
โœ I. Mayer ๐Ÿ“‚ Article ๐Ÿ“… 1995 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 570 KB

The construction of non-orthogonal localized molecular orbitals (Wannier functions of extended systems) with maximal degree of localization according to the Magnasco-Perico localization criterion derived from Mulliken's population analysis is discussed and several forms of the equations giving these

Non-orthogonal localized orbitals to stu
โœ I. Mayer ๐Ÿ“‚ Article ๐Ÿ“… 1982 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 320 KB

A theorem is proven showing that one can always find a special non-orthogonal set of localized orbitals each of which contains only one of a starting set of approximate occupied orbitals (e.g. bonding orbitals of some subunits). A method of a posteriori determination and a specific perturbation theo

Multi-configuration Hartree-Fock theory
โœ V. Kvasniฤka; V. Laurinc ๐Ÿ“‚ Article ๐Ÿ“… 1973 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 413 KB

## X general version of the multi-configuration Hartree--Fock method is elaborated. An N-electron wavefunction is approximated as a linear combination of configurations which are constructed from space orbit& which are divided into disjoint subsets, with elements of the same subset being kept orth

Non-orthogonal orbitals in MCHF or confi
โœ A. Hibbert; C. Froese Fischer; M.R. Godefroid ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 651 KB

The method of calculating interaction matrix elements between multi-configurational wave functions, given by Fano (1965) for orthogonal orbitals, is extended to allow the use of non-orthogonal orbitals. We allow up to two subshells in each configuration function which contain spectator (non-interact

Localization, equivalence and transferab
โœ Xiaoping Cao; Jiazhen Wang ๐Ÿ“‚ Article ๐Ÿ“… 1988 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 456 KB

By introducing the definition of the reciprocal basis vector, the unit operator can be established, allowing vectors and operators to be represented in matrix form, and the solution of equations can be reduced to a series of basis vector transformations. By using this method and discarding the const