Features GronOR is a non-orthogonal configuration interaction for fragment wave functions computer program with the following features. Construction of multi-electron basis functions (MEBF) in the form of spin-adapted anti-symmetrized products of multi- reference fragment wave functions, expressed as expansions of Slater determinants, with user-defined fragment spin couplings Construction of the Hamiltonian and overlap matrices from selected MEBFs Inclusion of static correlation through the multi-reference fragment wave function description Inclusion of dynamic correlation through perturbation corrections of the diagonal of the Hamiltonian Evaluation of electronic couplings Evaluation of the NOCI wave functions and energies Evaluation of transition multipole moments
GronOR

Collaboration of the University of Groningen, Oak Ridge National Laboratory and University Rovira i Virgili