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Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements

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Abstract

Relativistic basis sets of quadruple-zeta quality have been optimized at the self-consistent field (SCF) level with a Gaussian nuclear charge distribution for the 4p, 5p and 6p elements. To these sets, a valence correlating 3d2f1g set was optimized in multireference CI calculations on the valence pn states, and a correlating 3f2g1h set was optimized on the same states, to correlate the (n−1)d shell. The SCF d sets were reoptimized with the valence correlating d set included in the SCF calculation and held fixed. The d sets of the double-zeta and triple-zeta basis sets reported previously were also reoptimized in this manner, and a larger s set was introduced into the double-zeta basis sets for the 5p elements. Likewise, the SCF f sets for the 6p elements were reoptimized with the valence correlating f functions added and held fixed. Prescriptions are given for constructing contracted basis sets. The basis sets are available as an internet archive and from the Dirac program web site, http://dirac.chem.sdu.dk.

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  1. Schrödinger, Inc., 101 SW Main Street, Suite 1300, Portland, OR, 97204, USA

    Kenneth G. Dyall

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  1. Kenneth G. Dyall
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Correspondence to Kenneth G. Dyall.

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Dyall, K.G. Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements. Theor Chem Acc 115, 441–447 (2006). https://doi.org/10.1007/s00214-006-0126-0

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  • DOI: https://doi.org/10.1007/s00214-006-0126-0

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