CFOUR_ACTIVE_ORBI

Specifies the active orbitals used in a TCSCF calculation and has to be used in combination with the keyword CFOUR_CORE_ORBITALS The active orbitals are specified by either NIRREP or 2*NIRREP integers specifying the number of active orbitals of each symmetry type, where NIRREP is the number of irreducible representations in the computational point group. If there are no orbitals of a particular symmetry type a zero must be entered. For more information and an example see CFOUR_OCCUPATION .

• Type: array

• Default: No Default