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A systematic preparation of new contracted Gaussian‐type orbital sets. III. Second‐row atoms from Li through ne
Author(s) -
Tatewaki Hiroshi,
Huzinaga Sigeru
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010302
Subject(s) - sto ng basis sets , atomic orbital , gaussian , valence (chemistry) , molecular orbital , chemistry , type (biology) , atomic physics , basis (linear algebra) , basis set , slater type orbital , molecule , molecular orbital theory , computational chemistry , physics , mathematics , quantum mechanics , geometry , density functional theory , organic chemistry , ecology , biology , electron
Four minimal Gaussian basis sets are generated for the second‐row atoms Li through Ne. The first one, MINI‐1, consists of a 3‐term contraction of primitive Gaussian‐type orbitals for 1 s , 2 s , and 2 p atomic orbitals. The convenient shorthand notation would be (3,3) for LiBe and (3,3/3) for BNe. The second one, MINI‐2, can be represented by (3,3/4) for BNe. In the same way, MINI‐3 is described as (4,3) for LiBe, and MINI‐3 and MINI‐4 are represented by (4,3/3) and (4,3/4) for BNe, respectively. Although the four basis sets are the minimal type, they give the valence shell orbital energies which are close to those of DZ. These four and other sets derived from them are tested for the hetero‐ and homodiatomic molecules and some organic molecules. They are found to give the orbital energies that 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.