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A simple analytic representation for first-principles pseudopotentials

✍ Scribed by Hasegawa, M; Watabe, M

Book ID
111927476
Publisher
Institute of Physics
Year
1983
Tongue
English
Weight
286 KB
Volume
16
Category
Article
ISSN
0022-3719

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πŸ“œ SIMILAR VOLUMES

A simple non-local FSGO pseudopotential
A simple non-local FSGO pseudopotential for first-row atoms
✍ Wolfgang GrΓΌndler; Peter Walther πŸ“‚ Article πŸ“… 1988 πŸ› Elsevier Science 🌐 English βš– 324 KB

A non-local core pseudopotential has been applied within a basis offloating spherical Gaussian orbitals (FSGO) to neutral and charged atoms and small molecules containing first-row cores. IIydrides with lone-pair valence orbitals were examined without variational collapse. The results for the valenc