Physical Sciences and Mathematics Commons^™

Analytic Gradients For State-Averaged Multiconfiguration Pair-Density Functional Theory, Thais R. Scott, Matthew R. Hermes, Andrew M. Sand, Meagan S. Oakley, Donald G. Truhlar, Laura Gagliardi

Scholarship and Professional Work - LAS

Analytic gradients are important for efficient calculations of stationary points on potential energy surfaces, for interpreting spectroscopic observations, and for efficient direct dynamics simulations. For excited electronic states, as are involved in UV–Vis spectroscopy and photochemistry, analytic gradients are readily available and often affordable for calculations using a state-averaged complete active space self-consistent-field (SA-CASSCF) wave function. However, in most cases, a post-SA-CASSCF step is necessary for quantitative accuracy, and such calculations are often too expensive if carried out by perturbation theory or configuration interaction. In this work, we present the analytic gradients for multiconfiguration pair-density functional theory based on SA-CASSCF …