Releases: grimme-lab/CENSO
Releases · grimme-lab/CENSO
CENSO in version 1.0.6
README update (#6) * more functionals for func3 available * SD on OR and NMR available for a fixed value of 0.4 kcal/mol
CENSO in version 1.0.5
- updated NMR kt2 reference shielding constants
- fixed wb97x-V in TM ($disp3)
- updated README
- added information functional availability in -tutorial
- added load_balancing automatical O and P balance
- corrected NMR SD of sigma
- created censo_nmr_ref.json for user editable shift references
CENSO in version 1.0.4
Added progress option to printout calculation progress to stderr
CENSO in version 1.0.3
- part3 improvements
- added wb97x-d3, wb97x-d3bj, wb97x-v for part3
CENSO in version 1.0.2
CENSO in version 1.0.2
CENSO in version 1.0.1
Merge pull request #1 from grimme-lab/devel_fabian Devel fabian
CENSO in version 1.0.0
v1.0.0 CENSO version 1.0.0