DOI: 10.1002/qua.20644. Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields

10.1002/qua.20644

Crossref journal-article

Wiley

International Journal of Quantum Chemistry (311)

Abstract

AbstractIn a previous contribution, we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety of basis sets and exchange‐correlation functionals for harmonic and fundamental frequencies, equilibrium, and ground‐state rotational constants, and thermodynamic functions beyond the rigid rotor‐harmonic oscillator (RRHO) approximation. The fairly good performance of double‐zeta plus polarization basis sets for frequencies results from an error compensation between basis set incompleteness and the intrinsic error of exchange‐correlation functionals. Triple‐zeta plus polarization basis sets are recommended, with an additional high‐exponent d function on second‐row atoms. All conventional hybrid generalized gradient approximation (GGA) functionals perform about equally well: high‐exchange hybrid GGA and meta‐GGA functionals designed for kinetics yield poor results, with the exception of of the very recently developed BMK functional, which takes a middle position along with the HCTH/407 (second‐generation GGA) and TPSS (meta‐GGA) functionals. Second‐order Møller–Plesset perturbation theory (MP2) performs similarly to these functionals but is inferior to hybrid GGAs such as B3LYP and B97‐1. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

Bibliography

Boese, A. D., Klopper, W., & Martin, J. M. L. (2005). Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields. International Journal of Quantum Chemistry, 104(5), 830â845. Portico.

Authors 3

A. Daniel Boese (first)
Wim Klopper (additional)
Jan M. L. Martin (additional)

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Dates

Type	When
Created	20 years, 3 months ago (May 16, 2005, 3:27 p.m.)
Deposited	1 year, 11 months ago (Sept. 13, 2023, 8:36 p.m.)
Indexed	1 month, 1 week ago (July 19, 2025, 11:42 p.m.)
Issued	20 years, 7 months ago (Jan. 1, 2005)
Published	20 years, 7 months ago (Jan. 1, 2005)
Published Online	20 years, 3 months ago (May 16, 2005)
Published Print	20 years, 7 months ago (Jan. 1, 2005)

Funders 0

None

BibTeX

@article{Boese_2005, title={Assessment of various density functionals and basis sets for the calculation of molecular anharmonic force fields}, volume={104}, ISSN={1097-461X}, url={http://dx.doi.org/10.1002/qua.20644}, DOI={10.1002/qua.20644}, number={5}, journal={International Journal of Quantum Chemistry}, publisher={Wiley}, author={Boese, A. Daniel and Klopper, Wim and Martin, Jan M. L.}, year={2005}, month=jan, pages={830–845} }

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