233 citations · 1.5k across the 22 of their papers we have counts for
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physics.chem-ph2018★ 17 cited
Zero-Field Splitting Parameters from Four-Component Relativistic Methods
Ryan D. Reynolds, Toru Shiozaki
We report an approach for determination of zero-field splitting parameters from four-component relativistic calculations. Our approach involves neither perturbative treatment of sp…
physics.chem-ph2018★ 41 cited
Large-scale relativistic complete active space self-consistent field with robust convergence
Ryan D. Reynolds, Takeshi Yanai, Toru Shiozaki
We report an efficient algorithm using density fitting for the relativistic complete active space self-consistent field (CASSCF) method, which is significantly more stable than the…
physics.chem-ph2018★ 23 cited
On the accuracy of retinal protonated Schiff base models
Jae Woo Park, Toru Shiozaki
We investigate the molecular geometries of the ground state and the minimal energy conical intersections (MECIs) between the ground and first excited states of the models for the r…