qrunch.chemistry.molecular_orbital_calculators
Module containing classes for calculating molecular orbitals.
The calculators are divided into mean field calculators and electron correlation calculators.
Classes
Molecular orbital calculator creator. |
- class MolecularOrbitalCalculatorSubCreator
Bases:
MeanFieldCalculatorSubCreator[T]Molecular orbital calculator creator.
- __init__(parent: T, field_name: str) None
Initialize a molecular orbital calculator creator.
- Parameters:
parent (T) – Parent object to which the molecular orbital calculator will be assigned.
field_name (str) – Name of the field in the parent object where the molecular orbital calculator will be assigned.
- Return type:
None
- dft(options: DftCalculatorOptions | None = None) T
Set the mean-field calculator to a Kohn-Shahm DFT calculator, which is based on the PySCF implementation.
- Parameters:
options (DftCalculatorOptions | None) – DFT calculator options.
- Return type:
T
- hartree_fock(options: HartreeFockCalculatorOptions | None = None) T
Set the mean-field calculator to a Hartree-Fock calculator, which is based on the PySCF implementation.
- Parameters:
options (HartreeFockCalculatorOptions | None) – Hartree-Fock calculator options.
- Return type:
T
- moller_plesset_2(options: MollerPlesset2CalculatorOptions | None = None) T
Set the molecular orbital calculator to a Moller-Plesset 2nd order perturbation theory calculator.
The perturbation theory uses a Hartree-Fock solution as a starting point and applies second-order perturbative corrections to account for electron correlation effects. The resulting molecular orbitals are the so-called MP2 natural orbitals, which can provide a more accurate description of the electronic structure compared to the Hartree-Fock orbitals alone.
- Parameters:
options (MollerPlesset2CalculatorOptions | None) – options for the Møller-Plesset calculator.
- Return type:
T
Modules
Module containing PyScf solvers employing mean-field methods. |
|
Contains the molecular orbital calculators. |