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Implementation of atomic basis set composed of 1s Gaussian and 1s Slater‐type orbitals to carry out quantum mechanics molecular calculations
Author(s) -
Cesco J. C.,
Denner C. C.,
Giubergia G. O.,
Rosso A. E.,
Pérez J. E.,
Ortiz F. S.,
Taurian O. E.,
Contreras R. H.
Publication year - 1999
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/(sici)1096-987x(19990430)20:6<604::aid-jcc6>3.0.co;2-o
Subject(s) - sto ng basis sets , linear combination of atomic orbitals , basis set , slater type orbital , cubic harmonic , atomic orbital , basis (linear algebra) , gaussian , molecular orbital , type (biology) , quantum mechanics , molecular orbital theory , physics , chemistry , atomic physics , statistical physics , computational chemistry , mathematics , geometry , density functional theory , molecule , ecology , biology , electron
A mixed atomic basis set formed with ls Slater‐type orbitals and 1s floating spherical Gaussian orbitals is implemented. Evaluation of multicenter integrals is carried out using a method based on expansion of binary products of atomic basis functions in terms of a complete basis set, and a systematic analysis is performed. The proposed algorithm is very stable and furnishes fairly good results for total energy and geometry. An LCAO‐SCF test calculation is carried out on LiH. The trends observed show that there are some combinations of mixed orbitals that are appropriate to describe the system. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 604–609, 1999