Premium
Calculation of two‐center exchange integrals with STOs using Möubius transformations
Author(s) -
López R.,
Ramírez G.
Publication year - 1994
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/qua.560490103
Subject(s) - center (category theory) , boundary (topology) , physics , mathematical physics , chemistry , mathematics , mathematical analysis , crystallography
The Möbius transformations recently proposed for integrating functions with a sharp peak close to a single boundary of integration (H.H.H. Homeier and E.O. Steinborn, J. Comput. Phys. 87 , 61, 1990) are used to extend Ruedenberg's algorithm for two‐center exchange integrals to cases with very diffuse STO s. © 1994 John Wiley & Sons, Inc.
Accelerating Research
Robert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom
Address
John Eccles HouseRobert Robinson Avenue,
Oxford Science Park, Oxford
OX4 4GP, United Kingdom