PyBEST
2.1
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 Linear Response Module
16. The Restricted Ionization Potential Coupled Cluster Module
17. The Restricted Electron Attachment Coupled Cluster Module
18. The Reversed Spin Flip Coupled Cluster Module
18.1. Quick Guide
18.2. The RSF module with various CC reference functions
18.3. Example Python scripts
19. Properties and post-processing
References
1. Acronyms
2. Literature
PyBEST
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18.
The Reversed Spin Flip Coupled Cluster Module
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18.
The Reversed Spin Flip Coupled Cluster Module
18.1. Quick Guide
18.1.1. Supported features
18.1.2. How to: RSF
18.1.2.1. RCCD-type reference function
18.1.2.2. RCCSD-type reference function
18.2. The RSF module with various CC reference functions
18.2.1. Summary of keyword arguments
18.3. Example Python scripts
18.3.1. RSF-RCCD calculations on the C atom with 4 unpaired electrons
18.3.2. RSF-RLCCSD calculations on the C atom with 4 unpaired electrons
18.3.3. RSF-RfpCCSD calculations on the C atom with 4 unpaired electrons
18.3.4. RSF-RfpLCCSD calculations on the C atom with 4 unpaired electrons