Quantum Chemistry with GAMESS - Materials Computation Center

Fragment Molecular OrbitalDivide up the system intofragmentsIgnore exchange andself-consistency due toother fragmentsDo ab initio calculationsof fragments in theCoulomb field due tothe whole system.Likewise, compute pairsand triples of fragments.Basic ideaDivide work by the Kitaura, system Ishida into and fragments.For each fragment, Federov at ignore AIST exchange and sconsistency due to other fragments but retainCoulomb field. Otherwise, do ab initio calcula25fragments and their n-mers.