Another system that we applied the PySCES LSC-TeraChem interface to is the charge transfer at the interface of zinc phthalocyanine (ZnPc) and fullerene (C 60 ), a system of potential interest in organic photovoltaics. The ultrafast charge transfer dynamics of this system have previously been simulated employing TDDFT with the Ehrenfest and FSSH approaches. For the faceon configuration, Liu et al. found that charge transfer from a higher energy locally excited state on the ZnPc to lower energy charge transfer states with the electron transferred to the C 60 acceptor is thermodynamically favorable, with exciton charge transfer completed within 100 fs. For the face-on configuration of ZnPc-C 60 , we optimized the geometry with CAM-B3LYP/6-31G and performed a normal mode analysis on the full 117 atom system. TDDFT calculations were performed with the same level of theory within the TDA. Our excited state characterization showed the transition from the ground state to the S 4 state was the brightest and localized on ZnPc, in agreement with the analysis of Liu et al. We began the LSC NAMD trajectory with full occupation of the S 4 state at the optimized geometry, initiating the dynamics with only the momenta sampled from a Wigner distribution, and including NACs between excited states S 0 through S 4 . In order to demonstrate the ability of LSC to simulate charge transfer between the two species, and to measure the computational cost of performing the necessary electronic structure calculations, removing the Wigner sampling over nuclear positions allowed us to achieve these goals with fewer time steps. Initialization of electronic variables were performed to occupy the bright S 4 state only and the trajectory was then propagated with a 1 a.u. step size.