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Comprehensive strategy for the calculation of overlap integrals with Slater‐type orbitals
Author(s) -
Jones Herbert W.
Publication year - 1997
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(1997)61:6<881::aid-qua1>3.0.co;2-s
Subject(s) - slater type orbital , atomic orbital , spherical harmonics , slater integrals , orbital overlap , sto ng basis sets , representation (politics) , type (biology) , displacement (psychology) , physics , mathematical analysis , mathematics , quantum mechanics , linear combination of atomic orbitals , electron , psychology , politics , political science , law , psychotherapist , ecology , biology
A strategy is presented for the calculation of two‐center overlap integrals over Slater‐type orbitals. Displaced orbitals are expanded in spherical harmonics with Löwdin α‐functions as coefficients. The exponentials in the α‐functions are expanded, leading to representation in terms of stored E and F matrices. For a given precision, the number of terms needed for each orbital for a specified harmonic, and its displacement multiplied by its screening constant, is predetermined and stored. A survey of these data is presented. The one‐dimensional integration needed for the overlap is done by Gauss‐Legendre numerical integration over the interior region and analytically over the exterior. Complete stability is achieved and excellent results obtained. Implications for all multicenter molecular integrals are apparent. © 1997 John Wiley & Sons, Inc.