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
13. The Restricted Coupled Cluster Module
14. The Restricted Equation of Motion Coupled Cluster Module
15. The Restricted Ionization Potential Coupled Cluster Module
15.1. Quick Guide
15.2. The IP module with various CC reference functions
15.3. Example Python scripts
16. Post-processing
References
1. Acronyms
2. Literature
PyBEST
15.
The Restricted Ionization Potential Coupled Cluster Module
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15.
The Restricted Ionization Potential Coupled Cluster Module
15.1. Quick Guide
15.1.1. Supported features
15.1.2. How to: RIP
15.1.2.1. RpCCD reference function
15.1.2.2. Defining a frozen core
15.1.2.3. Restart options
15.2. The IP module with various CC reference functions
15.2.1. Summary of keyword arguments
15.3. Example Python scripts
15.3.1. IP-pCCD calculations on the NO molecule for 1 and 3 unpaired electrons
15.3.2. DIP-pCCD calculations on the
\(\textrm{O}_2\)
molecule for 0 and 2 unpaired electrons