GoodVibes: automated thermochemistry for heterogeneous computational chemistry data
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 of translational, rotational, vibrational and electronic partition functions. Changes in concentration, pressure, and temperature can be applied, and deficiencies in the rigid rotor harmonic oscillator treatment can be corrected. Vibrational scaling factors can also be applied by automatic detection of the level of theor...Expand abstract
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- Luchini G et al.
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- © 2020 Luchini G et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
- This article is under review at F1000Research, see: https://doi.org/10.12688/f1000research.22758.1
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