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
7.1. Preliminaries
7.2. The Hartree-Fock wrapper
7.3. Hartree-Fock calculations in the presence of point charges and static embedding potentials
7.4. Steering the SCF optimization
7.5. Dumping SCF results
7.6. Restarting SCF calculations
7.7. Example Python scripts
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
Developers Guide
1. Guide for Using and Extending GeneralEffHam class in PyBEST
References
1. Acronyms
2. Literature
PyBEST
7.
The Self-Consistent Field Module
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7.
The Self-Consistent Field Module
7.1. Preliminaries
7.2. The Hartree-Fock wrapper
7.2.1. Restricted Hartree-Fock calculations
7.2.2. Unrestricted Hartree-Fock calculations
7.3. Hartree-Fock calculations in the presence of point charges and static embedding potentials
7.3.1. Restricted Hartree-Fock with point charges
7.3.2. Restricted Hartree-Fock with static embedding
7.4. Steering the SCF optimization
7.4.1. Setting the convergence threshold
7.4.2. Choosing the DIIS solver
7.5. Dumping SCF results
7.5.1. PyBEST’s internal format
7.5.2. The Molden format
7.6. Restarting SCF calculations
7.6.1. Restarting from a checkpoint file
7.6.2. Restarting from perturbed orbitals
7.7. Example Python scripts