144 citations · 368 across the 4 of their papers we have counts for
4 papers
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…
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…
Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
Matthew K. MacLeod, Toru Shiozaki
Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by…
Active space decomposition with multiple sites: Density matrix renormalization group algorithm
Shane M. Parker, Toru Shiozaki
We extend the active space decomposition method, recently developed by us, to more than two active sites using the density matrix renormalization group algorithm. The fragment wave…