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
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
19.1. Quick Guide
19.2. The RSF module with various CC reference functions
19.3. Example Python scripts
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
19.
The Reversed Spin Flip Coupled Cluster Module
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19.
The Reversed Spin Flip Coupled Cluster Module
19.1. Quick Guide
19.1.1. Supported Features
19.1.2. How to: RSF
19.1.2.1. RCCD-type reference function
19.1.2.2. RCCSD-type reference function
19.2. The RSF module with various CC reference functions
19.2.1. Summary of keyword arguments
19.3. Example Python scripts
19.3.1. RSF-RCCD calculations on the C atom with 4 unpaired electrons
19.3.2. RSF-RLCCSD calculations on the C atom with 4 unpaired electrons
19.3.3. RSF-RfpCCSD calculations on the C atom with 4 unpaired electrons
19.3.4. RSF-RfpLCCSD calculations on the C atom with 4 unpaired electrons