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Accurate estimation of correlation energies using locally dense basis sets
Author(s) -
Chesnut D. B.,
Byrd E. F. C.
Publication year - 1996
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199609)17:12<1431::aid-jcc4>3.0.co;2-l
Subject(s) - basis (linear algebra) , basis set , correlation , hartree–fock method , density functional theory , statistical physics , energy (signal processing) , set (abstract data type) , symmetry (geometry) , chemistry , molecular physics , computational chemistry , atomic physics , physics , mathematics , quantum mechanics , computer science , geometry , programming language
Locally dense basis sets using the mixed 6‐311G( d, p )/3‐21G basis can be usedto reproduce total energies and correlation energies after empirical adjustment to 2–4 kcal/mol for a variety of small and medium size molecules containing hydrogen, carbon, and oxygen. Post‐Hartree\–Fock methods can be calculated faster by this method by factors of 2–3, in general, and higher in the presence of high molecular symmetry; density functional approaches take longer and are impractical in the locally dense basis set approach. It is shown that the correlation energy in two of the better characterized density functional approaches is generally significantly larger than that of the post‐Hartree–Fock treatments studied here and appears to be insensitive to the basis set employed. © 1996 by John Wiley & Sons, Inc.