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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
Author(s) -
Van Mourik Tanja,
Dunning Thom H.
Publication year - 2000
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(2000)76:2<205::aid-qua10>3.0.co;2-c
Subject(s) - chemistry , counterpoise , basis set , gaussian , coupled cluster , basis (linear algebra) , atomic physics , perturbation theory (quantum mechanics) , dissociation (chemistry) , limit (mathematics) , computational chemistry , molecular physics , quantum mechanics , molecule , density functional theory , physics , mathematical analysis , mathematics , geometry , organic chemistry
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 Møller–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 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‐pV n Z and aug‐cc‐pV n Z sets and should allow more accurate estimates of the complete basis set limit to be predicted. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 76: 205–221, 2000