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Distributed Gaussian basis sets: A stochastic variational approach for diatomic molecules *
Author(s) -
Wilson S.
Publication year - 1999
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/(sici)1097-461x(1999)74:5<547::aid-qua10>3.0.co;2-6
Subject(s) - diatomic molecule , gaussian , ground state , basis (linear algebra) , basis function , molecule , chemistry , function (biology) , statistical physics , state (computer science) , matrix (chemical analysis) , quantum mechanics , computational chemistry , physics , mathematics , algorithm , geometry , chromatography , evolutionary biology , biology
Distributed basis sets of s ‐type Gaussian function for diatomic molecules are developed in which the disposition of the off‐nucleus expansion centers are determined by a stochastic variational technique. The utility of this approach is investigated by means of prototype matrix Hartree–Fock calculations for the ground state of the nitrogen molecule. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 74: 547–552, 1999