233 citations · 1.5k across the 22 of their papers we have counts for
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physics.chem-ph2016★ 28 cited
Hyperfine coupling constants from internally contracted multireference perturbation theory
Toru Shiozaki, Takeshi Yanai
We present an accurate method for calculating hyperfine coupling constants (HFCCs) based on the complete active space second-order perturbation theory (CASPT2) with full internal c…
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…