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1.0
  • 1. PyBEST Overview
  • 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
  • 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
  • 14. Post-processing

References

  • 1. Acronyms
  • 2. Literature
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  • 1. Download and Installation
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1. Download and InstallationΒΆ

  • 1.1. Linux Ubuntu 20.04 LTS
    • 1.1.1. Disclaimer
    • 1.1.2. Download PyBEST
    • 1.1.3. Dependencies for building, installing, and testing PyBEST
      • 1.1.3.1. Installing MKL
      • 1.1.3.2. Installing Libint2
      • 1.1.3.3. Installing Libchol (optional)
    • 1.1.4. Building and installing PyBEST
      • 1.1.4.1. Overriding default compiler/linker settings
      • 1.1.4.2. Actual build and installation
    • 1.1.5. Running the tests
    • 1.1.6. Building the documentation
      • 1.1.6.1. Installing the dependencies
      • 1.1.6.2. An actual documentation build
  • 1.2. Mac OS X (10.14 or higher)
    • 1.2.1. Disclaimer
    • 1.2.2. MacPorts
      • 1.2.2.1. A quick tour of MacPorts
    • 1.2.3. Download PyBEST
    • 1.2.4. Dependencies for building, installing, and testing PyBEST
      • 1.2.4.1. Installing MKL
      • 1.2.4.2. Installing Libint2
      • 1.2.4.3. Installing Libchol (optional)
    • 1.2.5. Building and installing PyBEST
      • 1.2.5.1. Overriding default compiler/linker settings
      • 1.2.5.2. Actual build and installation
    • 1.2.6. Running the tests
    • 1.2.7. Building the documentation
      • 1.2.7.1. Installing the dependencies with MacPorts and PIP
      • 1.2.7.2. An actual documentation build
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