openmolcas

Advanced quantum chemistry software package

Name

openmolcas

Main Program

pymolcas

Programs

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

Homepage

• https://gitlab.com/Molcas/OpenMolcas

Version

25.10

License

• GNU Lesser General Public License v2.1 only
• BSD 3-clause "New" or "Revised" License

Maintainers

• Markus Kowalewski

Platforms

• aarch64-linux
• x86_64-linux

Defined

Source