GoodVibes: automated thermochemistry for heterogeneous computational chemistry data

• DOI: 10.12688/f1000research.22758.1
• Publication Date: 2020-04-24T15:35:07Z
• Authors: Guilian Luchini; Juan V. Alegre-Re...; Ignacio Funes-Ardoiz; Robert S. Paton
• Keywords: Thermochemistry; Python

<ns4:p>GoodVibes is an open-source Python toolkit for processing the results of quantum chemical calculations. Thermochemical data are not simply parsed, but evaluated by evaluation translational, rotational, vibrational and electronic partition functions. Changes in concentration, pressure, temperature can be applied, deficiencies rigid rotor harmonic oscillator treatment corrected. Vibrational scaling factors also applied automatic detection level theory basis set. Absolute relative thermochemical values output to text graphical plots seconds. GoodVibes provides a transparent reproducible way process raw computational into publication-quality tables figures without use spreadsheets.</ns4:p>