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Exact Gaussian expansions of Slater‐type atomic orbitals
Author(s) -
Gomes André Severo Pereira,
Custodio Rogério
Publication year - 2002
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.10090
Subject(s) - gaussian , atomic orbital , type (biology) , gaussian integral , basis set , symmetry (geometry) , function (biology) , sto ng basis sets , statistical physics , set (abstract data type) , mathematics , physics , linear combination of atomic orbitals , mathematical physics , quantum mechanics , mathematical analysis , computer science , density functional theory , geometry , electron , evolutionary biology , biology , programming language , ecology
Three exact Slater‐type function (STO) integral transforms are presented. The STO‐NG basis set can then be developed using either only 1s Gaussian functions, the same Gaussian exponents for each shell, or using the first Gaussian of each symmetry. The use of any of these three alternatives depends only on appropriate numerical integration techniques. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1007–1012, 2002