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Forte 0.2.3 documentation - Home
  • Overview
  • Tutorials
  • HOWTOs
  • Programmer’s Manual
  • Forte’s Python API
    • List of Forte options
  • Overview
  • Tutorials
  • HOWTOs
  • Programmer’s Manual
  • Forte’s Python API
    • List of Forte options

Section Navigation

  • FCI: Full Configuration Interaction
  • ACI: Adaptive Configuration Interaction
  • MCSCF: Multi-Configuration Self-Consistent Field
  • Driven Similarity Renormalization Group
  • Active Space Embedding Theory
  • Atomic Valence Active Space (AVAS)
  • Plotting MOs
  • Forte Python API Tutorial (NEW)
  • HOWTOs

HOWTOs#

  • FCI: Full Configuration Interaction
    • Theory
    • Implementation details
    • A Few Practical Notes
    • A First Example
    • Initial guess and parameters of the Davidson-Liu algorithm
    • Spin-adapted FCI
  • ACI: Adaptive Configuration Interaction
    • Theory
    • A Few Practical Notes
    • A First Example
    • Computing Excited States with ACI
    • ACI Options
  • MCSCF: Multi-Configuration Self-Consistent Field
    • Theory
    • Implementation
    • Input Example
    • Options
  • Driven Similarity Renormalization Group
    • Basics of DSRG
    • Theoretical Variants and Technical Details
    • Density Fitted (DF) and Cholesky Decomposition (CD) Implementations
    • MR-DSRG Approaches for Excited States
    • TODOs
    • A Complete List of DSRG Teset Cases
    • References
  • Active Space Embedding Theory
    • Simple active space frozen-orbital embedding
  • Atomic Valence Active Space (AVAS)
    • Overview
    • Input example
    • Defining the molecular plane for π orbitals
    • Systems with multiple π systems
    • Options
    • Citation Reference
  • Plotting MOs
    • Generating cube files
    • Reading, manipulating, and saving cube files
    • Plotting cube files
    • Generating cube files
  • Forte Python API Tutorial (NEW)
    • Creating the input node
    • Hartree–Fock theory
    • FCI and CASCI

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Reading integrals in a spin orbital basis

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FCI: Full Configuration Interaction

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