Browsing Chemistry by Author "Nooijen, Marcel"
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Multireference equation of motion coupled cluster benchmark study of magnetic model systems
Wu, Siyuan; Steffen, Johnathan; Hu, Piaoyu; Nooijen, Marcel (Elsevier, 2018-04-15)The multireference equation of motion coupled cluster (MREOM-CC) approach including spin-orbit coupling is applied to magnetic model systems FArO, FArOF and FArFOH, and compared to benchmark multireference Configuration ... -
A path integral methodology for obtaining thermodynamic properties of nonadiabatic systems using Gaussian mixture distributions
Raymond, Neil; Iouchtchenko, Dmitri; Roy, Pierre-Nicholas; Nooijen, Marcel (American Institute of Physics, 2018-05)We introduce a new path integral Monte Carlo method for investigating nonadiabatic systems in thermal equilibrium and demonstrate an approach to reducing stochastic error. We derive a general path integral expression for ...