PyBEST
1. PyBEST Overview
2. Citing PyBEST
3. License Information
4. Contact Information
User documentation
1. Download and Installation
2. GPU Acceleration
3. Defining Basis Sets, Molecular Geometries, and Hamiltonians
4. Orbitals and Orbital Occupations
5. PyBEST objects: the LinalgFactory
6. Input/Output Operations: the IOData Container
7. The Self-Consistent Field Module
8. General Remarks concerning Post-Hartree-Fock Calculations
9. The Moller-Plesset Perturbation Theory module
10. The Symmetry Adapted Perturbation Theory module
11. The pCCD module
12. The perturbation theory module
13. The Restricted Configuration Interaction Module
13.1. Quick Guide: RCIS/RCID/RCISD
13.2. The Configuration Interaction Module on top of RHF
13.3. The Configuration Interaction Module on top of pCCD
13.4. Examples
14. The Restricted Coupled Cluster Module
15. The Restricted Equation of Motion Coupled Cluster Module
16. The Linear Response Module
17. The Restricted Ionization Potential Coupled Cluster Module
18. The Restricted Electron Attachment Coupled Cluster Module
19. The Reversed Spin Flip Coupled Cluster Module
20. Properties and post-processing
21. The Geometry Optimization Module
Developers Guide
1. Guide for Using and Extending GeneralEffHam class in PyBEST
References
1. Acronyms
2. Literature
PyBEST
13.
The Restricted Configuration Interaction Module
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13.
The Restricted Configuration Interaction Module
13.1. Quick Guide: RCIS/RCID/RCISD
13.1.1. Preliminaries
13.1.2. RCI on top of RHF
13.1.3. RCI on top of pCCD
13.2. The Configuration Interaction Module on top of RHF
13.2.1. Summary of keyword arguments
13.2.2. Relation between Configuration State Function and Slater Determinant
13.2.3. Setting up calculations using CSFs and SDs
13.2.4. Frozen core RCI
13.2.5. Core-valence separation approximation RCI
13.2.6. Size-consistency Corrections
13.3. The Configuration Interaction Module on top of pCCD
13.3.1. Summary of keyword arguments
13.3.2. Spin-free representation of the Slater Determinants
13.3.3. Frozen core RpCCDCI
13.3.4. Size-consistency Corrections
13.4. Examples
13.4.1. RCI calculations on top of RHF for the water molecule
13.4.2. RCI calculations on top of pCCD for the water molecule
13.4.3. Core-valence separation RCI calculations on top of RHF for the uracil molecule