This presentation will describe a new computational approach that combines the adaptive configuration interaction (ACI) with a density-fitted implementation of the second-order perturbative multireference driven similarity renormalization group (DSRG-MRPT2). We use ACI reference wave functions to recover static correlation for active spaces larger than the conventional CAS(18e,18o) limit. Dynamical correlation is captured using the DSRG-MRPT2 to yield a complete treatment of electron correlation. We will conclude by presenting applications of the ACI-DSRG-MRPT2 to extended oligoacenes and other systems with near-degenerate ground and excited electronic states.

Treating large-scale strong correlation with adaptive configuration interaction and the driven similarity renormalization group

256th National Meeting (2018)

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