New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triplexi basis set 6311+G(d,p)
(2005) In The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory 109(12). p.29372941 Abstract
 We have calculated optimal frequency scaling factors for the B3LYP/ 6311+G(d,p) method for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the new scaling factor, the vibrational frequencies calculated with the triplezeta basis set 6311+G(d,p) give significantly better accuracy than those calculated with the doublezeta 631G(d) basis set. Scale factors were also determined for lowfrequency vibrations using the molecular set of 125 molecules and for zeropoint energies using a smaller set of 40 molecules. We have studied the effect on the calculated vibrational frequencies for various combinations of diffuse and polarization functions added to the triplezeta 6311G basis set. The 6311+G(d,p) basis... (More)
 We have calculated optimal frequency scaling factors for the B3LYP/ 6311+G(d,p) method for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the new scaling factor, the vibrational frequencies calculated with the triplezeta basis set 6311+G(d,p) give significantly better accuracy than those calculated with the doublezeta 631G(d) basis set. Scale factors were also determined for lowfrequency vibrations using the molecular set of 125 molecules and for zeropoint energies using a smaller set of 40 molecules. We have studied the effect on the calculated vibrational frequencies for various combinations of diffuse and polarization functions added to the triplezeta 6311G basis set. The 6311+G(d,p) basis set is found to give almost converged frequencies for most molecules, and we conclude that our optimum scaling factors are valid for the basis sets 6311 G(d,p) to 6311++G(3df,3pd). The new scale factors are 0.9679 for vibrational frequencies, 1.0100 for lowfrequency vibrations, and 0.9877 for zeropoint vibrational energies. (Less)
Please use this url to cite or link to this publication:
http://lup.lub.lu.se/record/151954
 author
 Andersson, M P and Uvdal, Per ^{LU}
 organization
 publishing date
 2005
 type
 Contribution to journal
 publication status
 published
 subject
 in
 The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory
 volume
 109
 issue
 12
 pages
 2937  2941
 publisher
 The American Chemical Society
 external identifiers

 wos:000227993600032
 scopus:17244367197
 ISSN
 15205215
 DOI
 10.1021/jp045733a
 language
 English
 LU publication?
 yes
 id
 af5649956206406982c0f2625ee8b791 (old id 151954)
 date added to LUP
 20070703 10:23:56
 date last changed
 20190319 02:30:02
@article{af5649956206406982c0f2625ee8b791, abstract = {We have calculated optimal frequency scaling factors for the B3LYP/ 6311+G(d,p) method for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the new scaling factor, the vibrational frequencies calculated with the triplezeta basis set 6311+G(d,p) give significantly better accuracy than those calculated with the doublezeta 631G(d) basis set. Scale factors were also determined for lowfrequency vibrations using the molecular set of 125 molecules and for zeropoint energies using a smaller set of 40 molecules. We have studied the effect on the calculated vibrational frequencies for various combinations of diffuse and polarization functions added to the triplezeta 6311G basis set. The 6311+G(d,p) basis set is found to give almost converged frequencies for most molecules, and we conclude that our optimum scaling factors are valid for the basis sets 6311 G(d,p) to 6311++G(3df,3pd). The new scale factors are 0.9679 for vibrational frequencies, 1.0100 for lowfrequency vibrations, and 0.9877 for zeropoint vibrational energies.}, author = {Andersson, M P and Uvdal, Per}, issn = {15205215}, language = {eng}, number = {12}, pages = {29372941}, publisher = {The American Chemical Society}, series = {The Journal of Physical Chemistry Part A: Molecules, Spectroscopy, Kinetics, Environment and General Theory}, title = {New scale factors for harmonic vibrational frequencies using the B3LYP density functional method with the triplexi basis set 6311+G(d,p)}, url = {http://dx.doi.org/10.1021/jp045733a}, volume = {109}, year = {2005}, }