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Merge pull request #21 from TREX-CoE/docs_motype
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Updating the doc entry for MOTYPE
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scemama authored Sep 7, 2023
2 parents db1e71a + 43b0b6e commit 72996a5
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2 changes: 1 addition & 1 deletion src/trexio_tools/trexio_run.py
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-j, --json=TREX_JSON_FILE TREX configuration file (in JSON format).
-w, --overwrite=OVERWRITE Overwrite flag for the conversion of back ends. [default: True]
-t, --type=TYPE [gaussian | gamess | pyscf | fcidump | molden | cartesian ] File format.
-x, --motype=MO_TYPE [natural | initial | guga-initial | guga-natural] The type of the molecular orbitals.
-x, --motype=MO_TYPE Type of the molecular orbitals. For example, GAMESS has RHF, MCSCF, GUGA, and Natural as possible MO types.
"""

from docopt import docopt
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