3.8 LUCITA -- An General Configuration Interaction Program

LUCITA is a Hamiltonian-direct general purpose configuration interaction (CI) program,

based on LUCIA written by Jeppe Olsen. The current version is capable of doing all kinds of CI computations (except traditional MRCI), e.g. FCI, SDCI, RASCI etc. and Møller-Plesset perturbation theory up to order 100 (defined by a parameter) in the energy correction. The $2n+1$ rule with $n$ the number of unperturbed eigenstates is utilized here. Other program features like Coupled Cluster calculations are not supported in this MOLCAS version. The orbitals for the subsequent CI calculations can either be read from program SCF (COMFILE file) or RASSCF (JOBIPH file).

For a complete explanation of LUCITA input file the reader is referred to MOLCAS users's guide.