Published November 2, 2021
| Version 3.1
Software
Open
Extrapolating DFT towards the complete basis set limit
Creators
Description
Changes from v3.0:
- Fixed files that were tracked by git as symlinks instead of actual files.
Changes from v2.0:
- updated correct double-hybrid α to 2.2 from 2.4
- fixed drawing of previous extrapolation results in several figures
Changes from v1.0:
- swapped out CCSD(T) data for the L7 dataset, now using data of Al-Hamdani for the 5 species where agreement is sufficient
- redesigned most figures following reviewer comments
- moved Table 1 from SI to main paper
Changes from v0.2:
- added run scripts in a separate folder
- added README.md in external folder
Files
PeterKraus/pbe_xtpl-3.1.zip
Files
(395.4 MB)
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Additional details
Related works
- Is supplement to
- https://github.com/PeterKraus/pbe_xtpl/tree/3.1 (URL)