PyBEST
1.2
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
12.1. The Configuration Interaction Module
12.2. RCI calculations for the water molecule
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
References
1. Acronyms
2. Literature
PyBEST
12.
The Restricted Configuration Interaction Module
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12.
The Restricted Configuration Interaction Module
12.1. The Configuration Interaction Module
12.1.1. Quick Guide: RCIS/RCID/RCISD
12.1.1.1. RCI on top of RHF
12.1.1.2. Summary of keyword arguments
12.1.1.3. Relation between Configuration State Function and Slater Determinant
12.1.1.4. Setting up calculations using CSFs and SDs
12.1.1.5. Frozen core RCI
12.1.1.6. Size-consistency Corrections
12.2. RCI calculations for the water molecule