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Reference program for molecular calculations with Slater‐type orbitals
Author(s) -
Fernández Rico J.,
López R.,
Aguado A.,
Ema I.,
Ramírez G.
Publication year - 1998
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(199808)19:11<1284::aid-jcc8>3.0.co;2-g
Subject(s) - computer science , slater type orbital , atomic orbital , type (biology) , basis (linear algebra) , gaussian , molecular orbital , basis set , computational chemistry , linear combination of atomic orbitals , mathematics , chemistry , physics , quantum mechanics , molecule , density functional theory , geometry , ecology , biology , electron
A program for computing all the integrals appearing in molecular calculation with Slater‐type orbitals is reported. The program is mainly intended as a reference for testing and comparing other algorithms and techniques. An analysis of the performance of the program is presented, paying special attention to the computational cost and the accuracy of the results. Results are also compared with others obtained with Gaussian basis sets of similar quality. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1284–1293, 1998