PyBEST
1.0
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 Coupled Cluster Module
13. The Restricted Equation of Motion Coupled Cluster Module
13.1. Quick Guide
13.2. The EOM module with a pCCD reference function
14. Post-processing
References
1. Acronyms
2. Literature
PyBEST
Docs
»
13.
The Restricted Equation of Motion Coupled Cluster Module
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13.
The Restricted Equation of Motion Coupled Cluster Module
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13.1. Quick Guide
13.1.1. Supported features
13.1.2. How to: REOM
13.1.2.1. RpCCD reference function
13.1.2.2. Defining a frozen core
13.1.2.3. Restart options
13.2. The EOM module with a pCCD reference function
13.2.1. EOM-pCCD and EOM-pCCD+S
13.2.2. Summary of keyword arguments
13.2.3. Example Python scripts
13.2.3.1. EOM-pCCD and EOM-pCCD+S calculations on the water molecule
13.2.3.2. EOM-pCCD and EOM-pCCD+S calculations on the water molecule using a frozen core