๐”– Bobbio Scriptorium
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Use of orthogonal functions in non-paired spatial orbital (NPSO) wave functions

โœ Scribed by B. J. Duke

Publisher
Springer
Year
1967
Tongue
English
Weight
137 KB
Volume
8
Category
Article
ISSN
1432-2234

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๐Ÿ“œ SIMILAR VOLUMES

Non-paired spatial orbitals wave functio
Non-paired spatial orbitals wave functions for naphthalene
โœ D.M. Hirst; P.H. Mackey ๐Ÿ“‚ Article ๐Ÿ“… 1969 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 187 KB

The method of non-paired spatial orbitals is used to construct wave functions for the 5~~ electron system of naphthalene. It is shown that even without spin projection, the method gives very good results.

Non-orthogonal orbitals in MCHF or confi
Non-orthogonal orbitals in MCHF or configuration interaction wave functions
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