Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/3562
Title: ON THE EFFECT OF CORE CORRELATION ON THE GEOMETRY AND HARMONIC FREQUENCIES OF SMALL POLYATOMIC-MOLECULES
Authors: MARTIN, Jan
Issue Date: 1995
Publisher: ELSEVIER SCIENCE BV
Source: CHEMICAL PHYSICS LETTERS, 242(3). p. 343-350
Abstract: The effect of core correlation on computed properties of a set of experimentally well studied first-row compounds has been investigated using augmented coupled cluster (CCSD(T)) methods and specially tailored one-particle basis sets. Core correlation accounts for virtually all the remaining error in bond lengths, but simple additivity corrections based on the bond order absorb essentially all such effects starting from [4s3p2d1f] basis sets. There are nontrivial effects on harmonic frequencies, but these do not lead to improved agreement with experiment due to an error compensation between neglect of core correlation and residual n-particle space inadequacies. Finally, while significant (up to 2.5 kcal/mol) effects on total atomization energies are seen, these are essentially completely absorbed in the three-term basis set incompleteness correction proposed by the author.
Notes: UNIV INSTELLING ANTWERP,INST MAT SCI,DEPT CHEM,B-2610 WILRIJK,BELGIUM.MARTIN, JML, LIMBURGS UNIV CENTRUM,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM.
Document URI: http://hdl.handle.net/1942/3562
DOI: 10.1016/0009-2614(95)00747-R
ISI #: A1995RR07600017
Rights: 1995 Elsevier Science B.V. All rights reserved.
Type: Journal Contribution
Appears in Collections:Research publications

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