Title
On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic-molecules On the effect of core correlation on the geometry and harmonic frequencies of small polyatomic-molecules
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Physics
Chemistry
Source (journal)
Chemical physics letters. - Amsterdam
Volume/pages
242(1995) :3 , p. 343-350
ISSN
0009-2614
ISI
A1995RR07600017
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
https://repository.uantwerpen.be/docman/iruaauth/b6de92/d2b4229.pdf
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