117 lines
6.5 KiB
Plaintext
117 lines
6.5 KiB
Plaintext
---
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title: GaussianForcesDriver
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description: API reference for qiskit.chemistry.drivers.GaussianForcesDriver
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in_page_toc_min_heading_level: 1
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python_api_type: class
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python_api_name: qiskit.chemistry.drivers.GaussianForcesDriver
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---
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# qiskit.chemistry.drivers.GaussianForcesDriver
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<Class id="qiskit.chemistry.drivers.GaussianForcesDriver" isDedicatedPage={true} github="https://github.com/qiskit-community/qiskit-aqua/tree/stable/0.9/qiskit/chemistry/drivers/gaussiand/gaussian_forces_driver.py" signature="GaussianForcesDriver(jcf='\\n#p B3LYP/cc-pVTZ Freq=(Anharm) Int=Ultrafine SCF=VeryTight\\n\\nCO2 geometry optimization B3LYP/cc-pVTZ\\n\\n0 1\\nC -0.848629 2.067624 0.160992\\nO 0.098816 2.655801 -0.159738\\nO -1.796073 1.479446 0.481721\\n\\n', logfile=None, molecule=None, basis='sto-3g', normalize=True)" modifiers="class">
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Gaussian™ 16 forces driver.
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**Parameters**
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* **jcf** (`Union`\[`str`, `List`\[`str`]]) – A job control file conforming to Gaussian™ 16 format. This can be provided as a single string with ‘\n’ line separators or as a list of strings.
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* **logfile** (`Optional`\[`str`]) – Instead of a job control file a log as output from running such a file can optionally be given.
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* **molecule** (`Optional`\[`Molecule`]) – If a molecule is supplied then an appropriate job control file will be built from this, and the basis, and will be used in precedence of either the logfile or the jcf params.
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* **basis** (`str`) – The basis set to be used in the resultant job control file when a molecule is provided.
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* **normalize** (`bool`) – Whether to normalize the factors used in creation of the WatsonHamiltonian as returned when this driver is run.
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**Raises**
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[**QiskitChemistryError**](qiskit.chemistry.QiskitChemistryError "qiskit.chemistry.QiskitChemistryError") – If jcf or molecule given and Gaussian™ 16 executable cannot be located.
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### \_\_init\_\_
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<Function id="qiskit.chemistry.drivers.GaussianForcesDriver.__init__" signature="__init__(jcf='\\n#p B3LYP/cc-pVTZ Freq=(Anharm) Int=Ultrafine SCF=VeryTight\\n\\nCO2 geometry optimization B3LYP/cc-pVTZ\\n\\n0 1\\nC -0.848629 2.067624 0.160992\\nO 0.098816 2.655801 -0.159738\\nO -1.796073 1.479446 0.481721\\n\\n', logfile=None, molecule=None, basis='sto-3g', normalize=True)">
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**Parameters**
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* **jcf** (`Union`\[`str`, `List`\[`str`]]) – A job control file conforming to Gaussian™ 16 format. This can be provided as a single string with ‘\n’ line separators or as a list of strings.
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* **logfile** (`Optional`\[`str`]) – Instead of a job control file a log as output from running such a file can optionally be given.
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* **molecule** (`Optional`\[`Molecule`]) – If a molecule is supplied then an appropriate job control file will be built from this, and the basis, and will be used in precedence of either the logfile or the jcf params.
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* **basis** (`str`) – The basis set to be used in the resultant job control file when a molecule is provided.
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* **normalize** (`bool`) – Whether to normalize the factors used in creation of the WatsonHamiltonian as returned when this driver is run.
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**Raises**
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[**QiskitChemistryError**](qiskit.chemistry.QiskitChemistryError "qiskit.chemistry.QiskitChemistryError") – If jcf or molecule given and Gaussian™ 16 executable cannot be located.
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</Function>
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## Methods
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| ------------------------------------------------------------------------------------------------------------------------------------------------------------------- | -------------------------------------------------- |
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| [`__init__`](#qiskit.chemistry.drivers.GaussianForcesDriver.__init__ "qiskit.chemistry.drivers.GaussianForcesDriver.__init__")(\[jcf, logfile, molecule, basis, …]) | **type jcf**`Union`\[`str`, `List`\[`str`]] |
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| [`run`](#qiskit.chemistry.drivers.GaussianForcesDriver.run "qiskit.chemistry.drivers.GaussianForcesDriver.run")() | Runs driver to produce a WatsonHamiltonian output. |
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## Attributes
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| --------------------------------------------------------------------------------------------------------------------------------------------------------- | ----------------------------------------------- |
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| [`basis`](#qiskit.chemistry.drivers.GaussianForcesDriver.basis "qiskit.chemistry.drivers.GaussianForcesDriver.basis") | return basis |
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| [`hf_method`](#qiskit.chemistry.drivers.GaussianForcesDriver.hf_method "qiskit.chemistry.drivers.GaussianForcesDriver.hf_method") | return Hartree-Fock method |
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| [`molecule`](#qiskit.chemistry.drivers.GaussianForcesDriver.molecule "qiskit.chemistry.drivers.GaussianForcesDriver.molecule") | return molecule |
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| [`supports_molecule`](#qiskit.chemistry.drivers.GaussianForcesDriver.supports_molecule "qiskit.chemistry.drivers.GaussianForcesDriver.supports_molecule") | True for derived classes that support Molecule. |
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### basis
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<Attribute id="qiskit.chemistry.drivers.GaussianForcesDriver.basis">
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return basis
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**Return type**
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`str`
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</Attribute>
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### hf\_method
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<Attribute id="qiskit.chemistry.drivers.GaussianForcesDriver.hf_method">
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return Hartree-Fock method
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**Return type**
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`str`
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</Attribute>
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### molecule
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<Attribute id="qiskit.chemistry.drivers.GaussianForcesDriver.molecule">
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return molecule
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**Return type**
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`Optional`\[`Molecule`]
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</Attribute>
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### run
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<Function id="qiskit.chemistry.drivers.GaussianForcesDriver.run" signature="run()">
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Runs driver to produce a WatsonHamiltonian output.
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**Return type**
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`WatsonHamiltonian`
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**Returns**
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A WatsonHamiltonian comprising the bosonic data.
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</Function>
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### supports\_molecule
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<Attribute id="qiskit.chemistry.drivers.GaussianForcesDriver.supports_molecule">
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True for derived classes that support Molecule.
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**Return type**
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`bool`
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**Returns**
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True if Molecule is supported.
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</Attribute>
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</Class>
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