Published December 15, 2021
| Version 1.0.0
Software
Open
qcscine/xtb_wrapper: Release 1.0.0
Creators
- 1. Laboratory of Physical Chemistry, ETH Zurich
Description
Changes:
- Binds xtb including:
- GFN0-xTB
- GFN1-xTB (formerly GFN-xTB)
- GFN2-xTB
- GFN-FF
- Allows for implicit solvation unsing the GBSA model, when using GFN1, GFN2 and GFN-FF
Files
qcscine/xtb_wrapper-1.0.0.zip
Files
(38.9 kB)
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md5:6c443bb5674a6fc261e7e7693adeae01
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Additional details
Related works
- Is supplement to
- https://github.com/qcscine/xtb_wrapper/tree/1.0.0 (URL)