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Title: Scaling factors for vibrational frequencies and zero-point vibrational energies of some recently developed exchange-correlation functionals
Authors: Yuthana Tantirungrotechai
Ketthip Phanasant
Supacharee Roddecha
Panida Surawatanawong
Vallaya Sutthikhum
Jumras Limtrakul
Mahidol University
Mahasarakham University
Kasetsart University
Keywords: Biochemistry, Genetics and Molecular Biology;Chemistry;Physics and Astronomy
Issue Date: 28-Feb-2006
Citation: Journal of Molecular Structure: THEOCHEM. Vol.760, No.1-3 (2006), 189-192
Abstract: The scaling factors for the vibrational frequencies and zero-point vibrational energies evaluated at various combinations of recently developed exchange-correlation functionals and various basis sets are reported. The exchange-correlation functionals considered are B972, B98, HCTH, OLYP, O3LYP, G96LYP, PBE0 and VSXC functionals; the basis sets employed are 3-21G, 6-31G*, 6-31G**, 6-31+G, 6-311G*, 6-311G**, 6-311G(df,p), 6-311+G(df,p), cc-pVDZ and aug-cc-pVDZ. The experimental harmonic frequencies of 122 small molecules and the zero-point vibrational energies of 39 small molecules are used to determine the scaling factors through the least-square fitting procedure. It was found that the scaling factors do not depend significantly on the basis sets considered. The vibrational frequency scaling factors evaluated by using the B98 and PBE0 functionals are recommended on the basis of smallest root mean square error. The zero-point vibrational energy scaling factors evaluated from the B972 functional with Pople's double-zeta basis set and the HCTH functional with Pople's triple-zeta basis set are recommended on the basis of smallest root mean square error. © 2006 Elsevier B.V. All rights reserved.
ISSN: 01661280
Appears in Collections:Scopus 2006-2010

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