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Title: Correlation consistent basis sets for the atoms In–Xe

Abstract

In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In–Xe. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Dissociation energies and bond lengths for both homonuclear and heteronuclear diatomics demonstrate the systematic convergence behavior with respect to increasing basis set quality expected by the family of correlation consistent basis sets in describing molecular properties. Comparison with recently developed correlation consistent sets designed for use with the Douglas-Kroll Hamiltonian is provided.

Authors:
;  [1]
  1. Department of Chemistry and Center for Advanced Scientific Computing and Modeling (CASCaM), University of North Texas, Denton, Texas 76203-5017 (United States)
Publication Date:
OSTI Identifier:
22416161
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; BOND LENGTHS; CHEMICAL BONDS; COMPARATIVE EVALUATIONS; CONVERGENCE; CORRELATIONS; DISSOCIATION ENERGY; ELECTRONS; HAMILTONIANS; INDIUM; PERFORMANCE; XENON

Citation Formats

Mahler, Andrew, and Wilson, Angela K., E-mail: akwilson@unt.edu. Correlation consistent basis sets for the atoms In–Xe. United States: N. p., 2015. Web. doi:10.1063/1.4908030.
Mahler, Andrew, & Wilson, Angela K., E-mail: akwilson@unt.edu. Correlation consistent basis sets for the atoms In–Xe. United States. doi:10.1063/1.4908030.
Mahler, Andrew, and Wilson, Angela K., E-mail: akwilson@unt.edu. Sat . "Correlation consistent basis sets for the atoms In–Xe". United States. doi:10.1063/1.4908030.
@article{osti_22416161,
title = {Correlation consistent basis sets for the atoms In–Xe},
author = {Mahler, Andrew and Wilson, Angela K., E-mail: akwilson@unt.edu},
abstractNote = {In this work, the correlation consistent family of Gaussian basis sets has been expanded to include all-electron basis sets for In–Xe. The methodology for developing these basis sets is described, and several examples of the performance and utility of the new sets have been provided. Dissociation energies and bond lengths for both homonuclear and heteronuclear diatomics demonstrate the systematic convergence behavior with respect to increasing basis set quality expected by the family of correlation consistent basis sets in describing molecular properties. Comparison with recently developed correlation consistent sets designed for use with the Douglas-Kroll Hamiltonian is provided.},
doi = {10.1063/1.4908030},
journal = {Journal of Chemical Physics},
number = 8,
volume = 142,
place = {United States},
year = {Sat Feb 28 00:00:00 EST 2015},
month = {Sat Feb 28 00:00:00 EST 2015}
}