MCSCF

Multi-configurational self consistent field program.

General keywords

Inactive

• 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:

Symmetry

• Irreps of target state.

Example:

Spin

• Spin multiplicity. 2S+1

Example 1:

Spin
 1   # singlet

Example 2:

Spin
 2  # doublet

Nroots

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:

Nroots
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