ichor.core.files.orca package
Submodules
ichor.core.files.orca.orca_engrad module
ichor.core.files.orca.orca_input module
- class OrcaInput(path: Path | str, method: str | None = None, basis_set: str | None = None, main_input: List[str] | None = None, charge: int | None = None, spin_multiplicity: int | None = None, atoms: Atoms | None = None, input_blocks: Dict[str, List[tuple]] | None = None)
Bases:
ReadFile,WriteFile,File,HasAtomsWraps around an ORCA input file that is used as input to ORCA.
- Parameters:
path – A string or Path to the ORCA input file file. If a path is not give, then there is no file to be read, so the user has to write the file contents. If no contents/options are written by user, they are written as the default values in the
writemethod.method – The method to use for calculation, defaults to b3lyp/g if not given
basis_set – The basis set for the calculation, defaults to “6-31+g(d,p)”
main_input – A list of strings which are commands beginning with ! charge: Optional[int] = None, spin_multiplicity: Optional[int] = None, atoms: Optional[Atoms] = None, input_blocks: Dict[str, Union[str, List[str]]]
charge – The charge of the system
spin_multiplicity – The spin multiplicity of the system
atoms – An Atoms instance that contains the molecular structure
input_blocks – A dictionary consisting of keys: The option, and values: A list containing even number of elements. The option is going to be written out with a %, followed by the specifications that the user gives for the option
Note
There is no checking of what the inputs are, so it is up to the user to make sure that the inputs are correct.
Note
Gaussian uses a different b3lyp version (https://sites.google.com/site/orcainputlibrary/dft-calculations) so use b3lyp/g (this is the Gaussian implementation) instead of b3lyp
References
https://sites.google.com/site/orcainputlibrary/home https://www.cup.uni-muenchen.de/oc/zipse/teaching/computational-chemistry-2/topics/a-typical-orca-output-file/ https://www.orcasoftware.de/tutorials_orca/first_steps/input_output.html https://www.afs.enea.it/software/orca/orca_manual_4_2_1.pdf (note this is for version 4, not 5) version 5 manual, needs login: available in https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=186 https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=7470&p=32102&hilit=atomic+force#p32102
- basis_set: str
- charge: int
- main_input: List[str]
- method: str
- path: Path | str
- spin_multiplicity: int
ichor.core.files.orca.orca_output module
- class OrcaOutput(path: Path | str)
Bases:
HasAtoms,HasData,ReadFileWraps around an .orcaoutput file that is the output of ORCA. Contains information such as coordinates (in Angstroms) and molecular dipoles and quadrupoles.
- Parameters:
path – Path object or string to the .orcaoutput file that are ORCA output files
- path: Path | str
- property raw_data: dict
Returns the raw data associated with the current object.
- Returns:
_description_
- Return type:
dict
Module contents
- class OrcaEngrad(path: Path | str)
Bases:
ReadFile,HasAtoms,HasData- property gradient: ndarray
- path: Path | str
- property raw_data: dict
Returns the raw data associated with the current object.
- Returns:
_description_
- Return type:
dict
- class OrcaInput(path: Path | str, method: str | None = None, basis_set: str | None = None, main_input: List[str] | None = None, charge: int | None = None, spin_multiplicity: int | None = None, atoms: Atoms | None = None, input_blocks: Dict[str, List[tuple]] | None = None)
Bases:
ReadFile,WriteFile,File,HasAtomsWraps around an ORCA input file that is used as input to ORCA.
- Parameters:
path – A string or Path to the ORCA input file file. If a path is not give, then there is no file to be read, so the user has to write the file contents. If no contents/options are written by user, they are written as the default values in the
writemethod.method – The method to use for calculation, defaults to b3lyp/g if not given
basis_set – The basis set for the calculation, defaults to “6-31+g(d,p)”
main_input – A list of strings which are commands beginning with ! charge: Optional[int] = None, spin_multiplicity: Optional[int] = None, atoms: Optional[Atoms] = None, input_blocks: Dict[str, Union[str, List[str]]]
charge – The charge of the system
spin_multiplicity – The spin multiplicity of the system
atoms – An Atoms instance that contains the molecular structure
input_blocks – A dictionary consisting of keys: The option, and values: A list containing even number of elements. The option is going to be written out with a %, followed by the specifications that the user gives for the option
Note
There is no checking of what the inputs are, so it is up to the user to make sure that the inputs are correct.
Note
Gaussian uses a different b3lyp version (https://sites.google.com/site/orcainputlibrary/dft-calculations) so use b3lyp/g (this is the Gaussian implementation) instead of b3lyp
References
https://sites.google.com/site/orcainputlibrary/home https://www.cup.uni-muenchen.de/oc/zipse/teaching/computational-chemistry-2/topics/a-typical-orca-output-file/ https://www.orcasoftware.de/tutorials_orca/first_steps/input_output.html https://www.afs.enea.it/software/orca/orca_manual_4_2_1.pdf (note this is for version 4, not 5) version 5 manual, needs login: available in https://orcaforum.kofo.mpg.de/app.php/dlext/?view=detail&df_id=186 https://orcaforum.kofo.mpg.de/viewtopic.php?f=8&t=7470&p=32102&hilit=atomic+force#p32102
- basis_set: str
- charge: int
- main_input: List[str]
- method: str
- path: Path | str
- spin_multiplicity: int
- class OrcaOutput(path: Path | str)
Bases:
HasAtoms,HasData,ReadFileWraps around an .orcaoutput file that is the output of ORCA. Contains information such as coordinates (in Angstroms) and molecular dipoles and quadrupoles.
- Parameters:
path – Path object or string to the .orcaoutput file that are ORCA output files
- path: Path | str
- property raw_data: dict
Returns the raw data associated with the current object.
- Returns:
_description_
- Return type:
dict