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patonlab / packages / goodvibes 3.0.1

Calculates corrections for calculation output files with temperature and haptic corrections

Installers

  • osx-64 v3.0.1
  • linux-64 v3.0.1
  • win-64 v3.0.1

conda install

To install this package run one of the following:
conda install patonlab::goodvibes

Description

A simple way to compute corrections to thermochemical data from frequency calculations at a given temperature/concentration. Frequency data is corrected using vibrational scaling-factors and quasi-harmonic effects.


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