PyBEST

PyBEST is a fully-fledged modern electronic-structure software package, developed at NCU in Torun, released under the GNU General Public License. More details are provided in the PyBEST Overview.

• 1. PyBEST Overview
  • 1.1. Our Proclamation
  • 1.2. Graphical User Interface
  • 1.3. Main Features
  • 1.4. To be released soon
• 2. Citing PyBEST
• 3. License Information
• 4. Contact Information

User documentation

• 1. Download and Installation
  • 1.1. Linux Ubuntu 24.04 LTS
  • 1.2. Mac OS X (14.4 or higher)
• 2. GPU Acceleration
  • 2.1. Environment variables
• 3. Defining Basis Sets, Molecular Geometries, and Hamiltonians
  • 3.1. Preliminaries
  • 3.2. Molecular Hamiltonians
  • 3.3. Model Hamiltonians
  • 3.4. Dumping/Loading a Hamiltonian to/from a file
  • 3.5. The AO/MO Transformation of the Hamiltonian
  • 3.6. Defining an Active Space Hamiltonian
  • 3.7. List of Supported One- and Two-Electron Integrals
• 4. Orbitals and Orbital Occupations
  • 4.1. Working with Orbitals in PyBEST
  • 4.2. The Occupation Model in PyBEST
• 5. PyBEST objects: the LinalgFactory
  • 5.1. Preliminaries
  • 5.2. Linalg classes
  • 5.3. LinalgFactory classes
  • 5.4. Using PyBEST classes to perform algebraic operations
• 6. Input/Output Operations: the IOData Container
  • 6.1. Preliminaries
  • 6.2. Naming conventions in PyBEST
  • 6.3. Dumping data to file
  • 6.4. Reading data from file
• 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
  • 8.1. General input structure
  • 8.2. Post-Hartree-Fock calculations with point charges and embedding potential
  • 8.3. Defining the orbitals for post-Hartree-Fock calculations
  • 8.4. The return value of a post-Hartree-Fock calculation
  • 8.5. Checkpoint files of a post-Hartree-Fock calculation
• 9. The Moller-Plesset Perturbation Theory module
  • 9.1. Supported features
  • 9.2. Quick Guide: conventional RMP2
  • 9.3. RMP2 with single excitations
  • 9.4. RMP2 (relaxed) density matrices and RMP2 natural orbitals
  • 9.5. Spin component scaled (SCS) RMP2
  • 9.6. Example Python scripts
• 10. The Symmetry Adapted Perturbation Theory module
  • 10.1. Supported features
  • 10.2. Theory background
  • 10.3. Quick Guide: running SAPT0(RHF)
  • 10.4. Example Python scripts
• 11. The pCCD module
  • 11.1. The pCCD model
  • 11.2. Currently supported features
  • 11.3. Quick Guide: pCCD and orbital-optimized pCCD
  • 11.4. Detailed input structure of pCCD
  • 11.5. Troubleshooting in OOpCCD calculations
  • 11.6. Example Python scripts
• 12. The perturbation theory module
  • 12.1. Supported features
  • 12.2. Quick Guide: General input structure of PT2
  • 12.3. The PT2SD module
  • 12.4. The PTMD module
  • 12.5. The PT2b module
  • 12.6. Example Python scripts
• 13. The Restricted Configuration Interaction Module
  • 13.1. Quick Guide: RCIS/RCID/RCISD
  • 13.2. The Configuration Interaction Module on top of RHF
  • 13.3. The Configuration Interaction Module on top of pCCD
  • 13.4. Examples
• 14. The Restricted Coupled Cluster Module
  • 14.1. The linearized coupled cluster module
  • 14.2. The restricted coupled-cluster module
  • 14.3. The restricted frozen-pair coupled-cluster module
  • 14.4. The restricted tailored coupled-cluster module
• 15. The Restricted Equation of Motion Coupled Cluster Module
  • 15.1. Quick Guide
  • 15.2. The EOM module with various CC reference functions
  • 15.3. Example Python scripts
• 16. The Linear Response Module
  • 16.1. The Linear Response Module
  • 16.2. Supported Features
  • 16.3. Theoretical Framework
  • 16.4. Diagonalization Method
  • 16.5. Practical Usage
  • 16.6. Computing Transition Properties
• 17. The Restricted Ionization Potential Coupled Cluster Module
  • 17.1. Quick Guide
  • 17.2. The IP module with various CC reference functions
  • 17.3. Example Python scripts
• 18. The Restricted Electron Attachment Coupled Cluster Module
  • 18.1. Quick Guide
  • 18.2. The EA module with various CC reference functions
  • 18.3. Example Python scripts
• 19. The Reversed Spin Flip Coupled Cluster Module
  • 19.1. Quick Guide
  • 19.2. The RSF module with various CC reference functions
  • 19.3. Example Python scripts
• 20. Properties and post-processing
  • 20.1. Localization of molecular orbitals
  • 20.2. Orbital entanglement analysis
  • 20.3. Response Multipole Moments
  • 20.4. Expectation-value Multipole Moments
  • 20.5. Orbital Energies
  • 20.6. Linear Response Transition Dipole Moment and Related Properties
  • 20.7. DAISpY: A Domain Assignment and Interface Solution in pYthon for Charge-Transfer Analysis - Charge Transfer Analysis Property
• 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
  • 1.1. Usage Guide for GeneralEffHam
  • 1.2. Adding a New Hamiltonian Block
  • 1.3. Implementation Examples

References

• 1. Acronyms
• 2. Literature

Indices and tables

• Index

• Module Index

• Search Page