Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries
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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)
创建时间：
2020-03-11
