41 citations · 58 across the 2 of their papers we have counts for
2 papers
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…