Even-tempered Slater-type orbitals revisited: from hydrogen to krypton |
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| Authors: | Chong Delano P van Lenthe Erik Van Gisbergen Stan Baerends Evert Jan |
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| Affiliation: | Department of Chemistry, 2036 Main Mall, University of British Columbia, Vancouver, B.C., Canada V6T 1Z1. chong@chem.ubc.ca |
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| Abstract: | Even-tempered Slater-type orbital basis sets were developed in 1973, based on total atomic energy optimization. Here, we revisit ET STOs and propose new sets based on past experience and recent computational studies. From preliminary atomic and molecular tests, these sets are shown to be very well balanced and to perform, at lower cost, almost as well as a very large (close to complete) basis set. |
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| Keywords: | basis sets Slater-type orbitals STO even-tempered |
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