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• W2034884750 abstract "A non-local core pseudopotential has been applied within a basis of floating spherical Gaussian orbitals (FSGO) to neutral and charged atoms and small molecules containing first-row cores. Hydrides with lone-pair valence orbitals were examined without variational collapse. The results for the valence-shell energy, molecular structure and electron distribution agree much better with full FSGO calculations than those from any previous pseudopotential. For Li- and Be-like systems the FSGO valence-shell energies do not differ significantly from the corresponding valence-shell energies at the Hartree-Fock level." @default.
• W2034884750 created "2016-06-24" @default.
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• W2034884750 date "1988-09-01" @default.
• W2034884750 modified "2023-10-14" @default.
• W2034884750 title "A simple non-local FSGO pseudopotential for first-row atoms" @default.
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• W2034884750 doi "https://doi.org/10.1016/0009-2614(88)80041-1" @default.
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