PyBEST
1.3
1. PyBEST Overview
2. Citing PyBEST
3. License Information
4. Contact Information
User documentation
1. Download and Installation
2. Defining Basis Sets, Molecular Geometries, and Hamiltonians
3. Orbitals and Orbital Occupations
4. PyBEST objects: the LinalgFactory
5. Input/Output Operations: the IOData Container
6. The Self-Consistent Field Module
7. General Remarks concerning Post-Hartree-Fock Calculations
8. The Moller-Plesset Perturbation Theory module
9. The Symmetry Adapted Perturbation Theory module
10. The pCCD module
11. The perturbation theory module
12. The Restricted Configuration Interaction Module
13. The Restricted Coupled Cluster Module
14. The Restricted Equation of Motion Coupled Cluster Module
15. The Restricted Ionization Potential Coupled Cluster Module
16. Post-processing
16.1. Localization of molecular orbitals
16.2. Orbital entanglement analysis
16.3. Computing the dipole moment
16.4. Computing the quadrupole moment
References
1. Acronyms
2. Literature
PyBEST
»
16.
Post-processing
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16.
Post-processing
ΒΆ
16.1. Localization of molecular orbitals
16.1.1. Pipek-Mezey localization
16.1.2. Example Python scripts
16.1.2.1. Pipek-Mezey localization of restricted Hartree-Fock orbitals for the water molecule
16.1.2.2. Pipek-Mezey localization of restricted Hartree-Fock orbitals for the water molecule and a frozen core
16.2. Orbital entanglement analysis
16.2.1. Orbital entanglement and orbital correlation
16.2.2. Supported features
16.2.3. Seniority zero wavefunctions
16.2.3.1. Quick Guide
16.2.4. pCCD-LCC wavefunctions
16.2.4.1. Quick Guide
16.2.5. Output data generated by the Orbital Entanglement module
16.2.6. Correlation diagrams
16.2.7. Example Python scripts
16.2.7.1. Orbital entanglement analysis of a pCCD wave function
16.3. Computing the dipole moment
16.3.1. 1-RDMs expressed in the atomic orbital basis
16.3.2. 1-RDMs expressed in the molecular orbital basis
16.3.3. Example Python scripts
16.3.3.1. The dipole moment of the water molecule determined from a restricted Hartree-Fock calculation
16.3.3.2. The dipole moment of the water molecule determined from a restricted pCCD calculation
16.3.3.3. The dipole moment of the water molecule from RpCCD-LCCSD calculation
16.4. Computing the quadrupole moment
16.4.1. 1-RDMs expressed in the atomic orbital basis
16.4.2. 1-RDMs expressed in the molecular orbital basis
16.4.3. Example Python scripts
16.4.3.1. The quadrupole moment of the water molecule determined from a restricted Hartree-Fock calculation
16.4.3.2. The quadrupole moment of the water molecule determined from a restricted pCCD calculation
16.4.3.3. The quadrupole moment of the water molecule from RpCCD-LCCSD calculation