Hints on the structure of the input for the
**WAVE FUNCTIONS input module

The following list attempts to show the interdependence of the various input modules through indentation (*R*: required input) :

**WAVE FUNCTIONS
  .TITLE
  .HF
     *SCF INPUT
       .DOUBLY OCCUPIED
       ...
     *ORBITAL INPUT        (2)
     *STEP CONTROL         (if QCSCF)
  .DFT
     Functional name
     *SCF INPUT
       .DOUBLY OCCUPIED
     *DFT INPUT
       ...
     *ORBITAL INPUT        (2)
     *STEP CONTROL         (if QCSCF)
  .MP2
     *MP2 INPUT
     *ORBITAL INPUT        (2)
     *SCF INPUT
       .DOUBLY OCCUPIED
  .CI
     *CONFIGURATION INPUT  (1)
     *ORBITAL INPUT        (2)
     *CI VECTOR            (3)
     *CI INPUT
  .MCSCF
     *CONFIGURATION INPUT  (1)
     *ORBITAL INPUT        (2)
     *CI VECTOR            (3)
     *OPTIMIZATION
     *STEP CONTROL
  .CC
     *CC INPUT
  .STOP
  .RESTART
  .INTERFACE
  .PRINT
*HAMILTONIAN
*TRANSFORMATION
*POPULATION ANALYSIS
*PRINT LEVELS
*AUXILIARY INPUT

Notes:

(1) *CONFIGURATION INPUT
      .SPIN MULTIPLICITY (*R*)
      .SYMMETRY (*R*)
      .INACTIVE ORBITALS (*R*)

      .ELECTRONS (*R*)
      Either
        .CAS SPACE
      or some or all of
        .RAS1 SPACE
        .RAS2 SPACE
        .RAS3 SPACE
        .RAS1 HOLES or .RAS1 ELECTRONS
        .RAS3 ELECTRONS
      are required.

(2) *ORBITAL INPUT
      .MOSTART   ! default Huckel guess if available, otherwise H1DIAG

      .SYMMETRIC ORTHONORMALIZATION
      .GRAM-SCHMIDT ORTHONORMALIZATION

      .FROZEN CORE ORBITALS
      .FREEZE ORBITALS

      .5D7F9G
      .AO DELETE
      .DELETE

      .REORDER

      .PUNCHINPUTORBITALS
      .PUNCHOUTPUTORBITALS

(3) *CI VECTOR
      One and only one of the following three
        .STARTHDIAGONAL  ! default
        .STARTOLDCI
        .SELECT CONFIGURATION

      .CNO START