Creation Methods#

slothpy.compound_from_slt(slt_filepath, slt_filename)[source]#

Create a Compound from the existing .slt file.

Parameters:

  • slt_filepath (str) – Path to the existing .slt file to be loaded.

  • slt_filename (str) – Name of an existing .slt file to be loaded.

Returns:

An instance of Compound class associated with the given .slt file, that serves as an user interface, holding all the available methods.

Return type:

Compound

Raises:

SltFileError – If the program is unable to create a Compound from a given file.

slothpy.compound_from_molcas(slt_filepath, slt_filename, name, molcas_filepath, molcas_filename)[source]#

Create a Compound from MOLCAS rassi.h5 file.

Parameters:

  • slt_filepath (str) – Path of the existing or new .slt file to which the results will be saved.

  • slt_filename (str) – Name of the .slt file to be created/accessed.

  • name (str) – Name of a group to which results of relativistic ab initio calculations will be saved.

  • molcas_filepath (str) – Path to the MOLCAS .rassi.h5 file.

  • molcas_filename (str) – Name of the MOLCAS .rassi.h5 file (without the suffix).

Returns:

An instance of Compound class associated with the given .slt file, that serves as an user interface, holding all the available methods.

Return type:

Compound

Raises:

SltFileError – If the program is unable to create a Compound from given files.

Note

MOLCAS calculations have to be done with the “MESO” keyword within the RASSI section and the installation has to support HDF5 files for .rassi.h5 files to be readable by SlothPy.

slothpy.compound_from_orca(slt_filepath, slt_filename, name, orca_filepath, orca_filename, pt2=False)[source]#

Create a Compound from ORCA output file.

Parameters:

  • slt_filepath (str) – Path of the existing or new .slt file to which the results will be saved.

  • slt_filename (str) – Name of the .slt file to be created/accessed.

  • name (str) – Name of a group to which results of relativistic ab initio calculations will be saved.

  • orca_filepath (str) – Path to the ORCA output file.

  • orca_filename (str) – Name of the ORCA output file.

  • pt2 (bool, optional) – If True the results of CASPT2/NEVPT2 second-order perturbative corrections will be loaded to the file., by default False

Returns:

An instance of Compound class associated with the given .slt file, that serves as an user interface, holding all the available methods.

Return type:

Compound

Raises:

SltFileError – If the program is unable to create a Compound from given files.

Note

ORCA calculations have to be done with the “printlevel 3” keyword for outputs to be readable by SlothPy.