This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We couple """"""""On the fly"""""""" Quantum Dynamics with the Semiclassical Approximation Initial Value Representation (SC-IVR) to calculate molecular power spectra. Based on the Time-Averaged SC-IVR implementation of Kaledin and Miller, we calculate the power spectra from a single trajectory obtained via Born-Oppenheimer Molecular Dynamics. My job is to perform BOMD calculations with Q-Chem. Other than positions, energy and momenta, SC-IVR also requires Hessians for each time step along the trajectory, which is the rate determining step. For small molecules such as CO2 and H2O, we need approximately 2000 steps. For bigger systems such as benzene we are currently working on, it is crucial for us to have access to a cluster for the frequency calculations at each step. We use Q-Chem 3.1.
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