Journal article
GoodVibes: automated thermochemistry for heterogeneous computational chemistry data
- Abstract:
- 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 theory and basis set. Absolute and relative thermochemical values are output to text and graphical plots in seconds. GoodVibes provides a transparent and reproducible way to process raw computational data into publication-quality tables and figures without the use of spreadsheets.
- Publication status:
- Published
- Peer review status:
- Under review
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- Files:
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(Preview, Version of record, pdf, 1.2MB, Terms of use)
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- Publisher copy:
- 10.12688/f1000research.22758.1
Authors
- Publisher:
- F1000Research
- Journal:
- F1000Research More from this journal
- Volume:
- 9
- Article number:
- 291
- Publication date:
- 2020-04-24
- DOI:
- EISSN:
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2046-1402
- Language:
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English
- Keywords:
- Pubs id:
-
1103618
- Local pid:
-
pubs:1103618
- Deposit date:
-
2020-07-31
Terms of use
- Copyright holder:
- Luchini et al.
- Copyright date:
- 2020
- Rights statement:
- © 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.
- Notes:
- This article is under review at F1000Research, see: https://doi.org/10.12688/f1000research.22758.1
- Licence:
- CC Attribution (CC BY)
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