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Published September 10, 2020 | Version v1.6.2
Software Open

grimme-lab/stda: stda version 1.6.2

Description

Standalone version for stda version 1.6.2.

New features:

  • Evaluation of the molecular optical rotation
  • <S**2> for spin-flip states

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.

Files

grimme-lab/stda-v1.6.2.zip

Files (544.5 kB)

Name Size
md5:910f892fe948ba8e57de45a61ebb6a77
544.5 kB Preview Download

Additional details

Related works

Is supplement to
https://github.com/grimme-lab/stda/tree/v1.6.2 (URL)