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Title: Gaussian basis sets for use in correlated molecular calculations. VIII: Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon

Abstract

Standard and augmented correlation consistent sextuple zeta (cc-pV6Z and aug-cc-pV6Z) basis sets have been determined for the second-row atoms aluminum through argon. Using these sets, dissociation energies and spectroscopic constants for the ground states of HCl, PN, and P{sub 2} have been calculated using several theoretical methods, including Moeller-Plesset perturbation theory, coupled cluster theory, and multireference configuration interaction theory (MRCI). The aug-cc-pV6Z and cc-pV6Z sets yield dissociation energies that are estimated to be within 0.1--0.2 kcal/mol of the complete basis set limit for HCl and within 1--1.5 kcal/mol for PN and P{sub 2}. The MRCI and CCSD(T) methods are found to give the most consistently reliable results for the spectroscopic constants of all three species investigated. Use of the counterpoise correction improves the convergence behavior of the spectroscopic constants with increasing n for both the cc-pVnZ and aug-cc-pVnZ sets and should allow more accurate estimates of the complete basis set limit to be predicted.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US)
Sponsoring Org.:
USDOE
OSTI Identifier:
20005601
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Journal Article
Journal Name:
International Journal of Quantum Chemistry
Additional Journal Information:
Journal Volume: 76; Journal Issue: 2; Other Information: PBD: 15 Jan 2000; Journal ID: ISSN 0020-7608
Country of Publication:
United States
Language:
English
Subject:
66 PHYSICS; ATOMS; DISSOCIATION ENERGY; GROUND STATES; HYDROCHLORIC ACID; MOLECULES; PHOSPHORUS; PHOSPHORUS NITRIDES; CORRELATIONS; ALUMINIUM; SILICON; ARSENIC; SULFUR; CHLORINE; ARGON

Citation Formats

Mourik, T van, and Dunning, Jr, T H. Gaussian basis sets for use in correlated molecular calculations. VIII: Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon. United States: N. p., 2000. Web. doi:10.1002/(SICI)1097-461X(2000)76:2<205::AID-QUA10>3.3.CO;2-3.
Mourik, T van, & Dunning, Jr, T H. Gaussian basis sets for use in correlated molecular calculations. VIII: Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon. United States. https://doi.org/10.1002/(SICI)1097-461X(2000)76:2<205::AID-QUA10>3.3.CO;2-3
Mourik, T van, and Dunning, Jr, T H. 2000. "Gaussian basis sets for use in correlated molecular calculations. VIII: Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon". United States. https://doi.org/10.1002/(SICI)1097-461X(2000)76:2<205::AID-QUA10>3.3.CO;2-3.
@article{osti_20005601,
title = {Gaussian basis sets for use in correlated molecular calculations. VIII: Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon},
author = {Mourik, T van and Dunning, Jr, T H},
abstractNote = {Standard and augmented correlation consistent sextuple zeta (cc-pV6Z and aug-cc-pV6Z) basis sets have been determined for the second-row atoms aluminum through argon. Using these sets, dissociation energies and spectroscopic constants for the ground states of HCl, PN, and P{sub 2} have been calculated using several theoretical methods, including Moeller-Plesset perturbation theory, coupled cluster theory, and multireference configuration interaction theory (MRCI). The aug-cc-pV6Z and cc-pV6Z sets yield dissociation energies that are estimated to be within 0.1--0.2 kcal/mol of the complete basis set limit for HCl and within 1--1.5 kcal/mol for PN and P{sub 2}. The MRCI and CCSD(T) methods are found to give the most consistently reliable results for the spectroscopic constants of all three species investigated. Use of the counterpoise correction improves the convergence behavior of the spectroscopic constants with increasing n for both the cc-pVnZ and aug-cc-pVnZ sets and should allow more accurate estimates of the complete basis set limit to be predicted.},
doi = {10.1002/(SICI)1097-461X(2000)76:2<205::AID-QUA10>3.3.CO;2-3},
url = {https://www.osti.gov/biblio/20005601}, journal = {International Journal of Quantum Chemistry},
issn = {0020-7608},
number = 2,
volume = 76,
place = {United States},
year = {Sat Jan 15 00:00:00 EST 2000},
month = {Sat Jan 15 00:00:00 EST 2000}
}