Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

Published: 11 March 2020| Version 1 | DOI: 10.17632/nr8xm8p38j.1


Abstract We present a Python program, FREQ, for calculating the optimal scale factors for calculating harmonic vibrational frequencies, fundamental vibrational frequencies, and zero-point vibrational energies from electronic structure calculations. The program utilizes a previously published scale factor optimization model (Alecu et al., 2010) to efficiently obtain all three scale factors from a set of computed vibrational harmonic frequencies. In order to obtain the three scale factors, the user only... Title of program: FREQ Catalogue Id: AFBH_v1_0 Nature of problem Optimization of property-specific scale factors for vibrational calculations for a specific electronic model chemistry. Versions of this program held in the CPC repository in Mendeley Data AFBH_v1_0; FREQ; 10.1016/j.cpc.2016.09.004 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Statistical Physics, Computational Physics, Thermodynamics