most citedAnalytic energy gradients for the driven similarity renormalization group multireference second-order perturbation theory

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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…