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A systematic preparation of new contracted Gaussian‐type orbitals. IX [54/5], [64/5], [64/6], [74/6], [74/7] and MAXI‐1–MAXI‐5 from Li to Ne
Author(s) -
Tatewaki Hiroshi
Publication year - 1985
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.540060311
Subject(s) - sto ng basis sets , atomic orbital , type (biology) , molecular orbital , valence (chemistry) , basis (linear algebra) , gaussian , chemistry , physics , atomic physics , molecular orbital theory , computational chemistry , quantum mechanics , molecule , mathematics , geometry , electron , ecology , biology
The new contracted Gaussian‐type orbitals ( CGTO s) for molecular calculations have been developed from Li to Ne. The CGTO s are minimal type, i.e. composed of two s ‐type CGTO s, s 1 , s 2 , and one p ‐type CGTO , p 1 . They are new family of CGTO s given by Tatewaki and Huzinaga, and others. In the previous works three primitive GTO s are used for s 2 , which is the main part of the 2 s orbital, whereas four primitive GTO s are employed in the present work. The sets generated are [54/5], [64/5], [64/6], [74/6], and [74/7]. In almost all the cases the errors in the 2 s and 2 p orbital energies are smaller than those of DZ . The resulting 2 s orbitals are close to the orbitals of the uncontracted GTO sets, (13/ n ) and (14/ n ) of Duijneveldt. It is found that the 2 s and 2 p orbitals given by [64/6], [74/6], and [74/7] are satisfactorily near to those of Hartree–Fock. The basis sets [54/5], [64/6], and [74/7] are applied to the N 2 molecule in the split valence forms of [5211/311], [6211/3111], and [7211/4111]. Adding the d ‐type polarization functions from one through three, the quality of the basis sets has been examined. All of the three sets show good behavior and the sets augmented with three d ‐type polarization functions give almost entirely the same results as the very extended basis set.