Application of GAMESS/NEO to quantum calculations of muonic molecules

The General Atomic and Molecular Electronic Structure System (GAMESS) has been modified to perform studies involving negative muons. This system, coupled with the Nuclear-Electronic Orbital (NEO) method enables the ab-initio study of muonic atoms where both the negative muon and the positive nuclei are modeled as quantum particles. This is of particular usefulness in the study light nuclei, muonic atoms, such as is encountered in muon-catalyzed fusion. NEO was also modified to allow the inclusion of positive exotic-particles to be studied using open and closed shell Hartree-Fock and Configuration Interaction. Capitalizing on these modified methods, the muon density and vibrational dynamics of some light muonic molecules have been analyzed.