Vibrational frequency scale factors for density functional theory and the polarization consistent basis sets
ML Laury, MJ Carlson, AK Wilson - Journal of computational …, 2012 - Wiley Online Library
Calculated harmonic vibrational frequencies systematically deviate from experimental
vibrational frequencies. The observed deviation can be corrected by applying a scale factor …
vibrational frequencies. The observed deviation can be corrected by applying a scale factor …
Vibrational frequency prediction using density functional theory
MW Wong - Chemical Physics Letters, 1996 - Elsevier
A comparison of several density functional methods for calculating vibrational frequencies is
reported. Methods examined include the local S-VWN (LSDA) functional, the non-local B …
reported. Methods examined include the local S-VWN (LSDA) functional, the non-local B …
Improving harmonic vibrational frequencies calculations in density functional theory
RE Stratmann, JC Burant, GE Scuseria… - The Journal of chemical …, 1997 - pubs.aip.org
Using a previously introduced weight scheme, microbatching, and grid compression [RE
Stratmann, GE Scuseria and MJ Frisch, Chem. Phys. Lett. 257, 213 (1996)], we significantly …
Stratmann, GE Scuseria and MJ Frisch, Chem. Phys. Lett. 257, 213 (1996)], we significantly …
Harmonic vibrational frequencies: an evaluation of Hartree− Fock, Møller− Plesset, quadratic configuration interaction, density functional theory, and semiempirical …
AP Scott, L Radom - The Journal of Physical Chemistry, 1996 - ACS Publications
Scaling factors for obtaining fundamental vibrational frequencies, low-frequency vibrations,
zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy …
zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy …
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided …
MK Kesharwani, B Brauer… - The Journal of Physical …, 2015 - ACS Publications
We have obtained uniform frequency scaling factors λharm (for harmonic frequencies), λfund
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
(for fundamentals), and λZPVE (for zero-point vibrational energies (ZPVEs)) for the Weigend …
EDF2: A density functional for predicting molecular vibrational frequencies
The majority of calculations of molecular vibrational spectra are based on the harmonic
approximation but are compared (usually after empirical scaling) with experimental …
approximation but are compared (usually after empirical scaling) with experimental …
Basis set convergence and performance of density functional theory including exact exchange contributions for geometries and harmonic frequencies
JML Martin, J El-Yazal, JP François - Molecular Physics, 1995 - Taylor & Francis
The performance of the Becke three-parameter Lee-Yang-Parr (B3LYP) method for
geometries and harmonic frequencies has been compared with other density functional …
geometries and harmonic frequencies has been compared with other density functional …
New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triple-ζ basis set 6-311+ G (d, p)
MP Andersson, P Uvdal - The Journal of Physical Chemistry A, 2005 - ACS Publications
We have calculated optimal frequency scaling factors for the B3LYP/6-311+ G (d, p) method
for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the …
for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the …
Harmonic frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set
MD Halls, J Velkovski, HB Schlegel - Theoretical Chemistry Accounts, 2001 - Springer
Scaling factors for obtaining fundamental vibrational frequencies from harmonic frequencies
calculated at six of the most commonly used levels of theory have been determined from …
calculated at six of the most commonly used levels of theory have been determined from …
An evaluation of harmonic vibrational frequency scale factors
JP Merrick, D Moran, L Radom - The Journal of Physical Chemistry …, 2007 - ACS Publications
Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …