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

van Mourik, T; Dunning, TH; (2000) Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon. International Journal of Quantum Chemistry , 76 (2) 205 - 221.

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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-2 have been calculated using several theoretical methods, including Moller-Plesset perturbation theory, coupled cluster theory, and multireference configuration interaction theory (MRCI). The aug-cc-pV6Z and cc-pVbZ 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-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. (C) 2000 John Wiley & Sons, Inc

Type:Article
Title:Gaussian basis sets for use in correlated molecular calculations. VIII. Standard and augmented sextuple zeta correlation consistent basis sets for aluminum through argon
Additional information:Journal Article JAN 15 265UC Van Mourik T Univ Coll London, Christopher Ingold Labs, 20 Gordon St, London WC1H 0AJ, England INT J QUANTUM CHEM
Keywords:Al, ALUMINUM, Ar, ARGON, As, ATOMS, BASIS-SETS, BEHAVIOR, BENCHMARK CALCULATIONS, Cl, CLUSTER, Complete, CONFIGURATION-INTERACTION CALCULATIONS, CONSTANTS, convergence, correlated calculations, Correlation, coupled cluster theory, COUPLED-CLUSTER SINGLE, DIATOMIC-MOLECULES, DISSOCIATION-ENERGY, ELECTRON CORRELATION- ENERGY, energy, Gaussian basis sets, interaction, Methods, Molecular, Moller-Plesset perturbation theory, multireference configuration interaction method, Perturbation Theory, PERTURBATION-THEORY, PLESSET PERTURBATION-THEORY, S, Si, Spectroscopic, STATE, STATES, theoretical, TRIPLE SUBSTITUTIONS, WAVE-FUNCTIONS
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry

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