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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

160 3

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

68 1- PDF

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

40 1

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

35 1- PDF

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

39 1- PDF

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

18 1

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

14 1- PDF

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

164

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

88

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

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