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package

openmolcas

Description

Advanced quantum chemistry software package.

Metadata

Version

24.02

License

LGPL-2.1-onlyBSD-3-Clause

Status

BrokenNo
InsecureNo
UnfreeNo
UnsupportedNo

Source

pkgs/applications/science/chemistry/openmolcas/default.nix:150

Homepage

https://gitlab.com/Molcas/OpenMolcas

Maintainers (1)

Executables (82)

Show all
  • bin/alaska.exe
  • bin/asc2job.exe
  • bin/asc2rf.exe
  • bin/auger_driver.py
  • bin/auger_main.py
  • bin/averd.exe
  • bin/basis_id.py
  • bin/caspt2.exe
  • bin/casvb.exe
  • bin/ccsdt.exe
  • bin/chcc.exe
  • bin/cht3.exe
  • bin/cpf.exe
  • bin/dmrgscf.exe
  • bin/dynamix.exe
  • bin/dynamixtools.py
  • bin/espf.exe
  • bin/expbas.exe
  • bin/extf.exe
  • bin/false.exe
  • bin/ffpt.exe
  • bin/gateway.exe
  • bin/genano.exe
  • bin/grid2cube.exe
  • bin/grid2cube.py
  • bin/grid_it.exe
  • bin/guessorb.exe
  • bin/guga.exe
  • bin/gugaci.exe
  • bin/gugadrt.exe
  • bin/help_basis
  • bin/help_doc
  • bin/help_func
  • bin/initi.py
  • bin/input_parse.py
  • bin/job2asc.exe
  • bin/jobmanager.py
  • bin/last_energy.exe
  • bin/level.exe
  • bin/localisation.exe
  • bin/loprop.exe
  • bin/mbpt2.exe
  • bin/mbs.py
  • bin/mckinley.exe
  • bin/mclr.exe
  • bin/mcpdft.exe
  • bin/mort.py
  • bin/motra.exe
  • bin/mpprop.exe
  • bin/mpssi.exe
  • bin/mrci.exe
  • bin/mula.exe
  • bin/my_variables.py
  • bin/nevpt2.exe
  • bin/numerical_gradient.exe
  • bin/oca_integrals.py
  • bin/orbtransf_sz.py
  • bin/parnell.exe
  • bin/poly_aniso.exe
  • bin/prepare_rdm_template.sh
  • bin/pymolcas
  • bin/qcm_checkpoint_rename.py
  • bin/qmstat.exe
  • bin/quater.exe
  • bin/rasscf.exe
  • bin/rassi.exe
  • bin/rf2asc.exe
  • bin/rhodyn.exe
  • bin/rpa.exe
  • bin/rt2mzz.py
  • bin/scf.exe
  • bin/setup
  • bin/seward.exe
  • bin/single_aniso.exe
  • bin/slapaf.exe
  • bin/submit-3rdm.sh
  • bin/submit-4rdm.sh
  • bin/surfacehop.exe
  • bin/symm.py
  • bin/testrf.exe
  • bin/version
  • bin/vibrot.exe

Platforms (2)

    Linux
Show all
  • aarch64-linux
  • x86_64-linux