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Truncation of the correlation consistent basis sets: Application to extended systems
Author(s) -
Mintz Benjamin,
Driskell Sage,
Shah Amy,
Wilson Angela K.
Publication year - 2007
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/qua.21493
Subject(s) - basis set , basis (linear algebra) , series (stratigraphy) , sto ng basis sets , chemistry , perturbation theory (quantum mechanics) , truncation (statistics) , ab initio , hydrogen atom , computational chemistry , atomic physics , mathematics , quantum mechanics , density functional theory , physics , geometry , statistics , complete active space , paleontology , group (periodic table) , biology
The systematic reduction of the correlation consistent basis sets [cc‐pV n Z, where n = D (2), T (3), and Q (4)] for the hydrogen atom as a means to reduce the computational cost of ab initio calculations has been extended to methane through decane and the hydrogen‐containing molecules of the G3/99 test suite. Møller–Plesset second‐order perturbation theory single‐point computations were performed with the full and truncated cc‐pV n Z basis sets utilizing the B3LYP/6‐31G(d) density functional optimized geometry. Complete basis set (CBS) limits were determined for atomization energies utilizing the full cc‐pV n Z basis set series and several truncated basis set series. The difference between the CBS limit for atomization energies determined with a series of truncated basis sets as compared to that of the full basis set series is relatively constant from molecule to molecule. We introduce a correction factor per hydrogen, which when paired with CBS limits determined with a series of truncated basis sets results in errors in atomization energies of less than 0.5 kcal/mol from CBS limits determined with a series of full basis sets. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007