Tutorials

• Compiling and running Forte
  • Download and compilation of Forte
• Running Forte computations
  • Running a FCI computation using the plugin interface
  • Running a FCI computation using the python API
  • Test cases and Jupyter Tutorials
• Specifying a wave function in Forte
  • Charge and spin multiplicity
  • Specifying the z component of spin (\(M_S\))
  • Point group symmetry
  • Definition of orbital spaces
  • Orbital space specification
  • Partial specification of orbital spaces and space priority
  • Occupation numbers of GAS wave functions
• Specifying calculations of multiple states
  • Requesting multiple solutions of a given spin and symmetry
  • Requesting multiple solutions of different spin and symmetry
  • Multistate GAS calculations
• Examples of advanced Forte computations
  • Computing one or more FCI solutions of a given symmetry
  • State-averaged CASSCF with states of different symmetry
  • Using different mean-field guesses in CASSCF computations
• Selecting two-electron integral types
  • Conventional integrals
  • Density Fitting (DF) and Cholesky Decomposition (CD)
  • Disk-based Density Fitting (DiskDF)
  • Integrals from a FCIDUMP file
  • Integral Selection Keywords