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physics.chem-ph2021★ 3 cited
Analytic energy gradients for the driven similarity renormalization group multireference second-order perturbation theory
Shuhe Wang, Chenyang Li, Francesco A. Evangelista
We derive analytic energy gradients of the driven similarity renormalization group (DSRG) multireference second-order perturbation theory (MRPT2) using the method of Lagrange multi…
physics.chem-ph2021★ 32 cited
Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics
Chenyang Li, Francesco A. Evangelista
We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) by employing the ensemble normal ordering of Mukherjee and Kutzelnigg [W…