quemb.molbe.mf_interfaces.orca_interface.get_mf_orca

quemb.molbe.mf_interfaces.orca_interface.get_mf_orca(mol, work_dir, n_procs, memory_MB, simple_keywords, blocks)

Compute a mean field object via orca.

Use the

You can use the get_orca_basis() function to translate a pyscf basis label to ORCA A “normal” Hartree Fock calculation can be invoked via

Return type:

RHF

>>> get_mf_orca(
>>>     mol,
>>>     workdir,
>>>     n_procs=1,
>>>     memory_MB=16000,
>>>     simple_keywords=[],
>>>     blocks=[BlockBasis(basis=get_orca_basis(mol))],
>>> )

While a RIJK calculation with parallelisation would be:

>>> from opi.input.blocks.block_basis import BlockBasis
>>> from opi.input.simple_keywords import Approximation, SimpleKeyword
>>> get_mf_orca(
>>>     mol,
>>>     workdir,
>>>     n_procs=4,
>>>     memory_MB=16000,
>>>     simple_keywords=[Approximation.RIJK],
>>>     blocks=[
>>>         BlockBasis(basis=get_orca_basis(mol), auxjk=SimpleKeyword("def2/jk"))
>>>     ],
>>> )