Even-tempered Slater-type orbitals revisited: from hydrogen to krypton

D.P. Chong; E. van Lenthe; S. Dr. van Gisbergen; E.J. Baerends

doi:10.1002/jcc.20030

Even-tempered Slater-type orbitals revisited: from hydrogen to krypton

D.P. Chong, E. van Lenthe, S. Dr. van Gisbergen, E.J. Baerends

Theoretical Chemistry

Research output: Contribution to Journal › Article › Academic › peer-review

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. © 2004 Wiley Periodicals, Inc.

Original language	English
Pages (from-to)	1030-6
Journal	Journal of Computational Chemistry
Volume	25
Issue number	8
DOIs	https://doi.org/10.1002/jcc.20030
Publication status	Published - 2004

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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. {\textcopyright} 2004 Wiley Periodicals, Inc.",

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AB - 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. © 2004 Wiley Periodicals, Inc.

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JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 8

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Even-tempered Slater-type orbitals revisited: from hydrogen to krypton

Abstract

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