most citedNuclear energy gradients for internally contracted complete active space second-order perturbation theory: Multistate extensions

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physics.chem-ph2016★ 144 cited

Nuclear energy gradients for internally contracted complete active space second-order perturbation theory: Multistate extensions

Bess Vlaisavljevich, Toru Shiozaki

We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) w…