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- Publications
- Influence
Communication: extended multi-state complete active space second-order perturbation theory: energy and nuclear gradients.
- T. Shiozaki, W. Győrffy, P. Celani, H. Werner
- Physics, Medicine
- The Journal of chemical physics
- 28 August 2011
The extended multireference quasi-degenerate perturbation theory, proposed by Granovsky [J. Chem. Phys. 134, 214113 (2011)], is combined with internally contracted multi-state complete active space… Expand
Equations of explicitly-correlated coupled-cluster methods.
- T. Shiozaki, Muneaki Kamiya, S. Hirata, E. Valeev
- Physics, Medicine
- Physical chemistry chemical physics : PCCP
- 6 June 2008
The tensor contraction expressions defining a variety of high-rank coupled-cluster energies and wave functions that include the interelectronic distances (r(12)) explicitly (CC-R12) have been derived… Expand
Canonical transcorrelated theory with projected Slater-type geminals.
- T. Yanai, T. Shiozaki
- Mathematics, Medicine
- The Journal of chemical physics
- 28 February 2012
An effective Hamiltonian perturbed with explicit interelectronic correlation is derived from similarity transformation of Hamiltonian using a unitary operator with Slater-type geminals. The… Expand
Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions.
- Bess Vlaisavljevich, T. Shiozaki
- Physics, Medicine
- Journal of chemical theory and computation
- 3 June 2016
We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multistate complete active space perturbation theory (CASPT2) with full internal… Expand
Analytical Derivative Coupling for Multistate CASPT2 Theory.
- J. W. Park, T. Shiozaki
- Chemistry, Medicine
- Journal of chemical theory and computation
- 9 January 2017
The probability of nonradiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nuclear degrees of… Expand
Fully relativistic complete active space self-consistent field for large molecules: quasi-second-order minimax optimization.
- J. Bates, T. Shiozaki
- Physics, Medicine
- The Journal of chemical physics
- 27 January 2015
We develop an efficient algorithm for four-component complete active space self-consistent field (CASSCF) methods on the basis of the Dirac equation that takes into account spin-orbit and other… Expand
Communication: An efficient algorithm for evaluating the Breit and spin-spin coupling integrals.
- T. Shiozaki
- Physics, Medicine
- The Journal of chemical physics
- 15 March 2013
We present an efficient algorithm for evaluating a class of two-electron integrals of the form r12⊗r12/r12(n) over one-electron Gaussian basis functions. The full Breit interaction in four-component… Expand
Explicitly correlated multireference configuration interaction: MRCI-F12.
- T. Shiozaki, G. Knizia, H. Werner
- Chemistry, Medicine
- The Journal of chemical physics
- 21 January 2011
An internally contracted multireference configuration interaction is developed which employs wave functions that explicitly depend on the electron-electron distance (MRCI-F12). This MRCI-F12 method… Expand
Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.
- T. Shiozaki, H. Werner
- Chemistry, Medicine
- The Journal of chemical physics
- 13 October 2010
An explicitly correlated complete active space second-order perturbation (CASPT2-F12) method is presented which strongly accelerates the convergence of CASPT2 energies and properties with respect to… Expand
Multireference explicitly correlated F12 theories
- T. Shiozaki, H. Werner
- Physics
- 22 February 2013
We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configuration… Expand