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New program for molecular calculations with Slater‐type orbitals
Author(s) -
Fernández Rico J.,
López R.,
Aguado A.,
Ema I.,
Ramírez G.
Publication year - 2000
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 - 10.1002/1097-461x(2001)81:2<148::aid-qua6>3.0.co;2-0
Subject(s) - atomic orbital , slater type orbital , polyatomic ion , molecular orbital , type (biology) , set (abstract data type) , symmetry (geometry) , slater determinant , basis set , slater integrals , physics , computational chemistry , electron , computer science , quantum mechanics , chemistry , mathematics , molecular orbital theory , molecule , geometry , ecology , biology , programming language
A new program for computing all the integrals appearing in molecular calculations with Slater‐type orbitals (STO) is reported. This program follows the same philosophy as the reference pogram previously reported but introduces two main changes: Local symmetry is profited to compute all the two‐electron integrals from a minimal set of seed integrals, and a new algorithm recently developed is used for computing the seed integrals. The new code reduces between one and two orders of magnitude the computational cost in most polyatomic systems. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 81: 148–153, 2001