Skip to content

stda version 1.6.2
Compare
Choose a tag to compare
@mdewergi mdewergi released this 10 Sep 13:07
· 33 commits to master since this release
v1.6.2
18c567f

Standalone version for stda version 1.6.2.

New features:

  • Evaluation of the molecular optical rotation
  • <S**2> for spin-flip states
  • Speed-up for the response function deck

Included xtb4stda and g2molden binaries.
Included qc2molden.sh bash script.

Note that for xtb4stda, parameter files should be included and the XTB4STDAHOME environment variable properly set. See https://github.com/grimme-lab/xtb4stda for more information.

Assets 7
Loading