skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements

Abstract

Series of correlation consistent basis sets have been developed for the post-d group 16-18 elements in conjunction with small-core relativistic pseudopotentials (PPs) of the energy-consistent variety. The latter were adjusted to multiconfiguration Dirac-Hartree-Fock data based on the Dirac-Coulomb-Breit Hamiltonian. The outer-core (n-1)spd shells are explicitly treated together with the nsp valence shell with these PPs. The accompanying cc-pVnZ-PP and aug-cc-pVnZ-PP basis sets range in size from DZ to 5Z quality and yield systematic convergence of both Hartree-Fock and correlated total energies. In addition to the calculation of atomic electron affinities and dipole polarizabilities of the rare gas atoms, numerous molecular benchmark calculations (HBr, HI, HAt, Br2, I2, At2, SiSe, SiTe, SiPo, KrH+, XeH+, and RnH+) are also reported at the coupled cluster level of theory. For the purposes of comparison, all-electron calculations using the Douglas-Kroll-Hess Hamiltonian have also been carried out for the halogen-containing molecules using basis sets of 5Z quality.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
15011249
Report Number(s):
PNNL-SA-43661
Journal ID: ISSN 0021-9606; JCPSA6; KC0301020; TRN: US200505%%31
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 119; Journal Issue: 21; Other Information: PBD: 1 Dec 2003; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CONVERGENCE; DIPOLES; ELECTRONS; HAMILTONIANS; VALENCE; HARTREE-FOCK METHOD; SELENIUM; BROMINE; KRYPTON; TELLURIUM; IODINE; XENON; POLONIUM; ASTATINE; RADON; CONVERGENT; BASIS; SETS

Citation Formats

Peterson, Kirk A, Figgen, Detlev, Goll, Erich, Stoll, Hermann, and Dolg, Michael F. Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements. United States: N. p., 2003. Web. doi:10.1063/1.1622924.
Peterson, Kirk A, Figgen, Detlev, Goll, Erich, Stoll, Hermann, & Dolg, Michael F. Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements. United States. https://doi.org/10.1063/1.1622924
Peterson, Kirk A, Figgen, Detlev, Goll, Erich, Stoll, Hermann, and Dolg, Michael F. 2003. "Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements". United States. https://doi.org/10.1063/1.1622924.
@article{osti_15011249,
title = {Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post-d group 16-18 elements},
author = {Peterson, Kirk A and Figgen, Detlev and Goll, Erich and Stoll, Hermann and Dolg, Michael F},
abstractNote = {Series of correlation consistent basis sets have been developed for the post-d group 16-18 elements in conjunction with small-core relativistic pseudopotentials (PPs) of the energy-consistent variety. The latter were adjusted to multiconfiguration Dirac-Hartree-Fock data based on the Dirac-Coulomb-Breit Hamiltonian. The outer-core (n-1)spd shells are explicitly treated together with the nsp valence shell with these PPs. The accompanying cc-pVnZ-PP and aug-cc-pVnZ-PP basis sets range in size from DZ to 5Z quality and yield systematic convergence of both Hartree-Fock and correlated total energies. In addition to the calculation of atomic electron affinities and dipole polarizabilities of the rare gas atoms, numerous molecular benchmark calculations (HBr, HI, HAt, Br2, I2, At2, SiSe, SiTe, SiPo, KrH+, XeH+, and RnH+) are also reported at the coupled cluster level of theory. For the purposes of comparison, all-electron calculations using the Douglas-Kroll-Hess Hamiltonian have also been carried out for the halogen-containing molecules using basis sets of 5Z quality.},
doi = {10.1063/1.1622924},
url = {https://www.osti.gov/biblio/15011249}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 21,
volume = 119,
place = {United States},
year = {Mon Dec 01 00:00:00 EST 2003},
month = {Mon Dec 01 00:00:00 EST 2003}
}