New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p)
Author:
Affiliation:
1. Chemical Physics, Department of Chemistry, Lund University, P.O. Box 124, S-22100 Lund, Sweden
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp045733a
Reference19 articles.
1. Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
2. Towards extending the applicability of density functional theory to weakly bound systems
3. Combining two-body density functionals with multiconfigurational wavefunctions: diatomic molecules
4. Does density functional theory contribute to the understanding of excited states of unsaturated organic compounds?
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