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Extension of GAUSSIAN70 to any number of atomic orbitals

✍ Scribed by Gerald L Carlson; Lee G Pedersen


Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
201 KB
Volume
17
Category
Article
ISSN
0021-9991

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πŸ“œ SIMILAR VOLUMES


A scalar-relativistic extension of the l
✍ Oliver D. HΓ€berlen; Notker RΓΆsch πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 499 KB

The linear combination of Gaussian-type orbitals local density functional (LCGTG-LDF) approach to the electronic structure of molecules has been supplemented by a self-consistent scalar-relativistic method based on external field projectors. By means of a unitary Douglas-Km11 transformation, the met