PyBEST
1.0
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 Coupled Cluster Module
13. The Restricted Equation of Motion Coupled Cluster Module
14. Post-processing
14.1. Localization of molecular orbitals
14.2. Orbital entanglement analysis
14.3. Computing the electric dipole moment
References
1. Acronyms
2. Literature
PyBEST
Docs
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14.
Post-processing
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14.
Post-processing
ΒΆ
14.1. Localization of molecular orbitals
14.1.1. Pipek-Mezey localization
14.1.2. Example Python scripts
14.1.2.1. Pipek-Mezey localization of restricted Hartree-Fock orbitals for the water molecule
14.2. Orbital entanglement analysis
14.2.1. Orbital entanglement and orbital correlation
14.2.2. Supported features
14.2.3. Seniority zero wavefunctions
14.2.3.1. Quick Guide
14.2.4. pCCD-LCC wavefunctions
14.2.4.1. Quick Guide
14.2.5. Output data generated by the Orbital Entanglement module
14.2.6. Correlation diagrams
14.2.7. Example Python scripts
14.2.7.1. Orbital entanglement analysis of an pCCD wave function
14.3. Computing the electric dipole moment
14.3.1. 1-RDMs expressed in the atomic orbital basis
14.3.2. 1-RDMs expressed in the molecular orbital basis
14.3.3. Example Python scripts
14.3.3.1. The dipole moment of the water molecule determined from a restricted Hartree-Fock calculation
14.3.3.2. The dipole moment of the water molecule determined from a restricted pCCD calculation