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
•
Graphical User Interface for the generation for OpenMolcas and GronOR input files and run scripts
GronOR
Collaboration of the University of Groningen, Oak Ridge National Laboratory and University Rovira i Virgili
