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. Main Features
  • 1.3. To be released soon
• 2. Citing PyBEST
• 3. License Information
• 4. Contact Information

User documentation

• 1. Download and Installation
  • 1.1. Linux Ubuntu 20.04 LTS
  • 1.2. Mac OS X (10.14 or higher)
• 2. Defining Basis Sets, Molecular Geometries, and Hamiltonians
  • 2.1. Preliminaries
  • 2.2. Molecular Hamiltonians
  • 2.3. Model Hamiltonians
  • 2.4. Dumping/Loading a Hamiltonian to/from a file
  • 2.5. The AO/MO Transformation of the Hamiltonian
  • 2.6. Defining an Active Space Hamiltonian
  • 2.7. List of Supported One- and Two-Electron Integrals
• 3. Orbitals and Orbital Occupations
  • 3.1. Working with Orbitals in PyBEST
  • 3.2. The Occupation Model in PyBEST
• 4. PyBEST objects: the LinalgFactory
  • 4.1. Preliminaries
  • 4.2. Matrix classes
  • 4.3. LinalgFactory classes
  • 4.4. Using PyBEST classes to perform algebraic operations
• 5. Input/Output Operations: the IOData Container
  • 5.1. Preliminaries
  • 5.2. Naming conventions in PyBEST
  • 5.3. Dumping data to file
  • 5.4. Reading data from file
• 6. The Self-Consistent Field Module
  • 6.1. Preliminaries
  • 6.2. The Hartree-Fock wrapper
  • 6.3. Steering the SCF optimization
  • 6.4. Dumping SCF results
  • 6.5. Restarting SCF calculations
  • 6.6. Example Python scripts
• 7. General Remarks concerning Post-Hartree-Fock Calculations
  • 7.1. General input structure
  • 7.2. Defining the orbitals for post-Hartree-Fock calculations
  • 7.3. The return value of a post-Hartree-Fock calculation
  • 7.4. Checkpoint files of a post-Hartree-Fock calculation
• 8. The Moller-Plesset Perturbation Theory module
  • 8.1. Supported features
  • 8.2. Quick Guide: conventional RMP2
  • 8.3. RMP2 with single excitations
  • 8.4. RMP2 (relaxed) density matrices and RMP2 natural orbitals
  • 8.5. Spin component scaled (SCS) RMP2
  • 8.6. Example Python scripts
• 9. The Symmetry Adapted Perturbation Theory module
  • 9.1. Supported features
  • 9.2. Theory background
  • 9.3. Quick Guide: running SAPT0(RHF)
  • 9.4. Example Python scripts
• 10. The pCCD module
  • 10.1. The pCCD model
  • 10.2. Currently supported features
  • 10.3. Quick Guide: pCCD and orbital-optimized pCCD
  • 10.4. Detailed input structure of pCCD
  • 10.5. Troubleshooting in OOpCCD calculations
  • 10.6. Example Python scripts
• 11. The perturbation theory module
  • 11.1. Supported features
  • 11.2. Quick Guide: General input structure of PT2
  • 11.3. The PT2SD module
  • 11.4. The PTMD module
  • 11.5. The PT2b module
  • 11.6. Example Python scripts
• 12. The Restricted Coupled Cluster Module
  • 12.1. The linearized coupled cluster module
  • 12.2. The 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
  • 14.1. Localization of molecular orbitals
  • 14.2. Orbital entanglement analysis
  • 14.3. Computing the electric dipole moment

References

• 1. Acronyms
• 2. Literature

Indices and tables

• Index

• Module Index

• Search Page