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
20. Properties and post-processing
21. The Geometry Optimization Module
21.1. Quick Guide
21.2. Geometry optimization with RHF and ROOpCCD wave functions
21.3. Example Python scripts
Developers Guide
1. Guide for Using and Extending GeneralEffHam class in PyBEST
References
1. Acronyms
2. Literature
PyBEST
21.
The Geometry Optimization Module
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21.
The Geometry Optimization Module
21.1. Quick Guide
21.1.1. Supported features
21.1.2. Current limitations
21.1.3. How to: geometry optimization
21.1.4. Wave-function keyword arguments
21.2. Geometry optimization with RHF and ROOpCCD wave functions
21.2.1. RHF geometry optimization
21.2.2. ROOpCCD geometry optimization
21.2.3. Summary of keyword arguments
21.2.4. Wave-function keyword arguments
21.2.5. Constrained optimizations
21.2.6. Transition-state searches
21.2.7. Output data
21.3. Example Python scripts
21.3.1. RHF geometry optimization of the water molecule
21.3.2. ROOpCCD geometry optimization of the water molecule