Title: Analytic Gradients for Complete Active Space Pair-Density Functional Theory,
Abstract: Analytic gradient routines are a desirable feature for quantum mechanical
methods, allowing for efficient determination of equilibrium and transition
state structures and several other molecular properties. In this work, we
present analytical gradients for multiconfiguration pair-density functional
theory (MC-PDFT) when used with a state-specific complete active space
self-consistent field reference wave function. Our approach constructs a
Lagrangian that is variational in all wave function parameters. We find that
MC-PDFT locates equilibrium geometries for several small- to medium-sized
organic molecules that are similar to those located by complete active space
second-order perturbation theory but that are obtained with decreased
computational cost.