MCSCF

Multi-configurational self consistent field program.

General keywords

Close

• Number of inactive orbitals in each irreps.

Example:

Active

• Number of active orbitals in each irreps.

Example:

actel

• Number of active electrons in active space.

Example:

RootPrt

• Print the target state (root) energy for calculating numerical gradient of this state in numgrad module, default is 1.

Example:

RootPrt
 3   # the third state (root) energies will be printed.

Symmetry

• Symmetry of the target state.

Example:

Spin

• Spin multiplicity. 2S+1

Example 1:

Spin
 1   # singlet

Example 2:

Spin
 2  # doublet

Roots

Three lines should be provided. Line 1: Two integrals. The first is number of averaged states and the second number of states calculated in CI. Line 2: which states should be averaged Line 3: weight of states in state-average calcualtion

Example:

Roots
3  4     # 3 states will be averged, 4 states will be calculated
1 2 3   # States 1 2 3 will be averged
1 1 1    # equal weight for each state

MixCI

Four lines should be provided for controlling state average CASSCF calculations with different spin and space symmetries of CAS-CI. Line 1: number for different types of CI. Line 2: spin multiplicity for each type of CI. Line 3: averaged state number for each type of CI. Line 4: irreducible representation number for each type of CI.

Example:

MixCI
  3      # number for three types of CI.
1 3 5    # singlet, triplet and quintet for three types of CI, respectively.
3 1 2    # three, one and two averaged states for three types of CI, respectively, sum of them must be equal to that setting in 'Nroots'.
1 4 3    # first, fourth, third irreducible representation for three types of CI, respectively.

Comment:

   With keyword 'MixCI' setting, keywords 'spin' and 'symmetry' are useless and can be missing.

guess

• Initial molecular orbitals reading.

Notice:

  Guess : hforb  is default with SCF MOs as initial MOs from TMPDIR by the unformatted File hforb.
  Guess : mcorb  is set with recent MCSCF MOs as initial MOs from TMPDIR by the unformatted File mcorb.
  Guess : inporb is set with recent MCSCF MOs as initial MOs from WORKDIR by the formatted File inporb, canorb, scforb in turn.
  Guess : hcore  is set with Nuclear core Hamiltonian as initial MOs.
  Guess : huckel is set with Extend Huckel Hamiltonian as initial MOs.

Example 1:

Guess
 hforb   # read SCF MOs from scratch file, which is default.

Example 2:

Guess
 hcore   # with Nuclear core Hamiltonian as initial MOs.

Example 3:

Guess
 inporb   # read from local files '$Project.inporb', '$Project.canorb', and '$Project.scforb' in turn to find guess MOs.

Example 4:

Guess
 mcorb   # read CASSCF MOs from scratch file.

molden

• Output MCSCF orbital into Molden format file.