.. _PSI4InputFormat:

psi4/inp format
===============

Class: :class:`PSI4InputFormat <dpdata.plugins.psi4.PSI4InputFormat>`


Psi4 input file.

















Conversions
-----------

.. _PSI4InputFormat_to_system:

Convert from System to this format
``````````````````````````````````

.. py:function:: dpdata.System.to(fmt: Literal['psi4/inp'], file_name: 'FileType', method: 'str', basis: 'str', charge: 'int' = 0, multiplicity: 'int' = 1, frame_idx=0)
   :noindex:
.. py:function:: dpdata.System.to_psi4_inp(file_name: 'FileType', method: 'str', basis: 'str', charge: 'int' = 0, multiplicity: 'int' = 1, frame_idx=0)
   :noindex:

   
Write PSI4 input.


:Parameters:

    **file_name** : str
        file name

    **method** : str
        computational method

    **basis** : str
        basis set; see https://psicode.org/psi4manual/master/basissets_tables.html

    **charge** : int, default=0
        charge of system

    **multiplicity** : int, default=1
        multiplicity of system

    **frame_idx** : int, default=0
        The index of the frame to dump


















.. _PSI4InputFormat_to_labeled_system:

Convert from LabeledSystem to this format
`````````````````````````````````````````

.. py:function:: dpdata.LabeledSystem.to(fmt: Literal['psi4/inp'], file_name: 'FileType', method: 'str', basis: 'str', charge: 'int' = 0, multiplicity: 'int' = 1, frame_idx=0)
   :noindex:
.. py:function:: dpdata.LabeledSystem.to_psi4_inp(file_name: 'FileType', method: 'str', basis: 'str', charge: 'int' = 0, multiplicity: 'int' = 1, frame_idx=0)
   :noindex:

   
Write PSI4 input.


:Parameters:

    **file_name** : str
        file name

    **method** : str
        computational method

    **basis** : str
        basis set; see https://psicode.org/psi4manual/master/basissets_tables.html

    **charge** : int, default=0
        charge of system

    **multiplicity** : int, default=1
        multiplicity of system

    **frame_idx** : int, default=0
        The index of the frame to dump