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Compact contracted gaussian‐type basis sets from Li to Ne
Author(s) -
Tatewaki Hiroshi,
Huzinaga Sigeru
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.560180812
Subject(s) - sto ng basis sets , gaussian , valence (chemistry) , atomic orbital , basis set , molecular orbital , basis (linear algebra) , chemistry , type (biology) , atomic physics , linear combination of atomic orbitals , molecule , physics , computational chemistry , quantum mechanics , mathematics , density functional theory , geometry , ecology , biology , electron
For the second‐row atoms, Li through Ne, four minimal Gaussian basis sets are generated. The first one consists of three‐term contraction of primitive Gaussian‐type orbitals for 1s, 2s , and 2p atomic orbitals. The convenient shorthand notation would be (3,3) for Li‐Be and (3,3/3) for B‐Ne. The expansion terms for the other sets are (3,3/4), (4,3/3), and (4,3/4), respectively. Although the four basis sets are minimal type, they give the valence shell orbital energies which are close to those of double‐zeta sets. These four and other sets derived from them are tested for some organic molecules and the F 2 molecule. They are found to give the orbital energies which agree well with those given by extended calculations. Atomization energies and other spectroscopic constants are also calculated and compared with those of extended calculations. The results clearly indicate that the present basis sets can be used very effectively in the molecular calculations.