Skip to content

Releases: grimme-lab/CENSO

CENSO in version 1.0.6

04 Mar 11:11
c5d9354
Compare
Choose a tag to compare
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

01 Mar 15:14
80bb98f
Compare
Choose a tag to compare
  • 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

23 Feb 13:32
cc57c95
Compare
Choose a tag to compare

Added progress option to printout calculation progress to stderr

CENSO in version 1.0.3

19 Feb 16:54
bffc9cc
Compare
Choose a tag to compare
  • part3 improvements
  • added wb97x-d3, wb97x-d3bj, wb97x-v for part3

CENSO in version 1.0.2

18 Feb 13:17
d0863a6
Compare
Choose a tag to compare

CENSO in version 1.0.2

CENSO in version 1.0.1

11 Feb 17:13
aebc318
Compare
Choose a tag to compare
Merge pull request #1 from grimme-lab/devel_fabian

Devel fabian

CENSO in version 1.0.0

14 Jan 10:28
Compare
Choose a tag to compare
v1.0.0

CENSO version 1.0.0