A systematic preparation of new contracted Gaussian‐type orbital sets. III. Second‐row atoms from Li through ne
作者:
Hiroshi Tatewaki,
Sigeru Huzinaga,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1980)
卷期:
Volume 1,
issue 3
页码: 205-228
ISSN:0192-8651
年代: 1980
DOI:10.1002/jcc.540010302
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractFour 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 1s, 2s, and 2patomic 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
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