233 citations · 1.5k across the 22 of their papers we have counts for
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An efficient solver for large structured eigenvalue problems in relativistic quantum chemistry
Toru Shiozaki
We report an efficient program for computing the eigenvalues and symmetry-adapted eigenvectors of very large quaternionic (or Hermitian skew-Hamiltonian) matrices, using which stru…
Relativistic Internally Contracted Multireference Electron Correlation Methods
Toru Shiozaki, Wataru Mizukami
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n…
Orbital Optimization in the Active Space Decomposition Model
Inkoo Kim, Shane M. Parker, Toru Shiozaki
We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-co…
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…