• Publications
  • Influence
Communication: extended multi-state complete active space second-order perturbation theory: energy and nuclear gradients.
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 spaceExpand
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Equations of explicitly-correlated coupled-cluster methods.
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 derivedExpand
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Canonical transcorrelated theory with projected Slater-type geminals.
An effective Hamiltonian perturbed with explicit interelectronic correlation is derived from similarity transformation of Hamiltonian using a unitary operator with Slater-type geminals. TheExpand
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Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions.
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 internalExpand
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Analytical Derivative Coupling for Multistate CASPT2 Theory.
The probability of nonradiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nuclear degrees ofExpand
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Fully relativistic complete active space self-consistent field for large molecules: quasi-second-order minimax optimization.
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 otherExpand
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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-componentExpand
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Explicitly correlated multireference configuration interaction: MRCI-F12.
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 methodExpand
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Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12.
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 toExpand
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Multireference explicitly correlated F12 theories
We review our recent developments in multireference explicitly correlated F12 theories (explicitly correlated internally contracted multireference perturbation and multireference configurationExpand
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