Code

Sharc3preview#132

Code

Merged

maisebastian merged 6 commits intomainsharc-md/sharc:mainfrom sharc3previewsharc-md/sharc:sharc3previewCopy head branch name to clipboardJul 11, 2024

+236-105

Commits

Commits on Jul 2, 2024

• SHARC_BAGEL.py: fixed energy reading for XMS-CASPT2

  maisebastian

  committed
  f1fe71c

  Copy full SHA for f1fe71c

• create_LVCparam.py: added debug mode

  maisebastian

  committed
  c454c6d

  Copy full SHA for c454c6d

Commits on Jul 5, 2024

• SHARC_BAGEL.py: fixed AO overlaps with PySCF (Molden before forces, cartesian only, reorder MOs, renormalize AOovl

  maisebastian

  committed
  f827093

  Copy full SHA for f827093

Commits on Jul 10, 2024

• SHARC_MOLCAS.py: fix for reading dipole moments from RASSI

  maisebastian

  committed
  7cd2ec3

  Copy full SHA for 7cd2ec3

Commits on Jul 11, 2024

• added run.sh files for two tests

  maisebastian

  committed
  6f85ddf

  Copy full SHA for 6f85ddf

• SHARC_MOLCAS.py: also checking for $MOLCAS/pymolcas

  maisebastian

  committed
  d4ca51d

  Copy full SHA for d4ca51d