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A kink-based path integral method, previously applied to atomic systems, ismodified and used to study molecular systems. The method allows thesimultaneous evolution of atomic and electronic degrees of freedom. Results forCH$_4 $, NH$_3 $, and H$_2 $O demonstrate this method to be accurate for bothgeometries and energies. Comparison with DFT and MP2 level calculations showthe path integral approach to produce energies in close agreement with MP2energies and geometries in close agreement with both DFT and MP2 results.Comment: 23 pages, 2 figure

Simulation of electronic and geometric degrees of freedom using a kink-based path integral formulation: Application to molecular systems