New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p) Export

@article{citeulike:6069960, abstract = {PMID: 16833612 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 new scaling factor, the vibrational frequencies calculated with the triple-zeta basis set 6-311+G(d,p) give significantly better accuracy than those calculated with the double-zeta 6-31G(d) basis set. Scale factors were also determined for low-frequency vibrations using the molecular set of 125 molecules and for zero-point 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 triple-zeta 6-311G basis set. The 6-311+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 6-311G(d,p) to 6-311++G(3df,3pd). The new scale factors are 0.9679 for vibrational frequencies, 1.0100 for low-frequency vibrations, and 0.9877 for zero-point vibrational energies.}, author = {Andersson, M. P. and Uvdal, P.}, citeulike-article-id = {6069960}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/jp045733a}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/jp045733a}, day = {1}, doi = {10.1021/jp045733a}, journal = {The Journal of Physical Chemistry A}, keywords = {frequencies, scaling, vibrational}, month = {March}, number = {12}, pages = {2937--2941}, posted-at = {2009-11-04 16:08:32}, priority = {2}, title = {New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p)}, url = {http://dx.doi.org/10.1021/jp045733a}, volume = {109}, year = {2005} }

TY - JOUR ID - citeulike:6069960 L3 - citeulike-article-id:6069960 N2 - PMID: 16833612 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 new scaling factor, the vibrational frequencies calculated with the triple-zeta basis set 6-311+G(d,p) give significantly better accuracy than those calculated with the double-zeta 6-31G(d) basis set. Scale factors were also determined for low-frequency vibrations using the molecular set of 125 molecules and for zero-point 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 triple-zeta 6-311G basis set. The 6-311+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 6-311G(d,p) to 6-311++G(3df,3pd). The new scale factors are 0.9679 for vibrational frequencies, 1.0100 for low-frequency vibrations, and 0.9877 for zero-point vibrational energies. IS - 12 JF - The Journal of Physical Chemistry A EP - 2941 TI - New Scale Factors for Harmonic Vibrational Frequencies Using the B3LYP Density Functional Method with the Triple-ζ Basis Set 6-311+G(d,p) VL - 109 SP - 2937 KW - frequencies KW - scaling KW - vibrational AU - Andersson, MP AU - Uvdal, P PY - 2005/03/01/ UR - http://dx.doi.org/10.1021/jp045733a ER -