Concepedia

Scaled Quantum Mechanical scale factors for vibrational calculations using alternate polarized and augmented basis sets with the B3LYP density functional calculation model

C R Legler, N R Brown, R A Dunbar, M D Harness, Kiet A. Nguyen, O Oyewole, W.B. Collier

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy · 2015 · 99 citations · 18 references

DOI

Concepts

References

18

A method for the solution of certain non-linear problems in least squares

Kenneth Levenberg · Quarterly of Applied Mathematics · 1944 · 12K citations · Full text

, , +9

An Evaluation of Harmonic Vibrational Frequency Scale Factors

Jeffrey Merrick, Damian Moran, Leo Radom · The Journal of Physical Chemistry A · 2007 · 2.6K citations

, , +16

Systematic ab initio gradient calculation of molecular geometries, force constants, and dipole moment derivatives

Péter Pulay, Géza Fogarasi, Frank Pang et al. · Journal of the American Chemical Society · 1979 · 2.1K citations

, , +17

Transferable Scaling Factors for Density Functional Derived Vibrational Force Fields

Guntram Rauhut, Péter Pulay · The Journal of Physical Chemistry · 1995 · 1.9K citations

, , +28

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

Martin Andersson, P. Uvdal · The Journal of Physical Chemistry A · 2005 · 1.6K citations

, , +13