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Optimal even‐tempered gaussian atomic orbital bases: First‐row atoms
Author(s) -
Raffenetti Richard C.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560090837
Subject(s) - gaussian , atomic physics , molecular orbital , helium , hydrogen , physics , energy (signal processing) , atomic orbital , chemistry , quantum mechanics , molecule , electron
Atomic Hartree‐Fock self‐consistent‐field energy‐optimized even‐tempered Gaussian bases are obtained for hydrogen, helium and all first‐row atoms in their ground states. In comparison with Huzinaga‐type bases the present energies are found to form somewhat weaker upper bounds. The utilization of the even‐tempered Gaussian atomic orbital bases in molecular calculations is discussed with regard to their special capabilities.