Abstract The Scaled Quantum Mechanical (SQM) method of scaling calculated force
constants to predict theoretically calculated vibrational frequencies is expanded to include a …

An extended database of scaling factors for calculating fundamental frequencies within
multiparameter scaled quantum mechanical (SQM) force field, and effective scaling …

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 …

Density functional theory (DFT) using the 6-31G* basis set and two nonlocal exchange-
correlation functionals (Becke—Lee—Yang—Parr [B-LYP] and the three-parameter …

The density functional derived scaled quantum mechanical (SQM) force field method of
Rauhut and Pulay [J. Phys. Chem. 99 (1995) 3093] has been extended. The original …

Scaling factors for Pulay's scaled quantum mechanical (SQM) scheme have been
determined for four different widely used DFT functionals (PBE, B3LYP, B3PW91, and M06 …

Calculated harmonic vibrational frequencies systematically deviate from experimental
vibrational frequencies. The observed deviation can be corrected by applying a scale factor …

Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …

Scaling methods are often used to facilitate the computational prediction and interpretation
of vibrational spectra calculated on the basis of quadratic force fields. In this work, a new …

Using the scaled quantum‐mechanical (SQM) force field approach with direct scaling of
individual primitive force constants, we derive optimal scaling factors by a least‐squares fit to …