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- Junji Seino, Masahiko Hada
- The Journal of chemical physics
- 2010

We presented a two-component relativistic quantum-chemical theory for magnetic shielding constants, which is based on the infinite-order Douglas-Kroll (IODK) transformation. Two-electron relativistic corrections were also generated using the IODK transformation, although negligibly small terms were discarded. The use of small-component basis functions was… (More)

- Junji Seino, Hiromi Nakai
- The Journal of chemical physics
- 2012

The local unitary transformation (LUT) scheme at the spin-free infinite-order Douglas-Kroll-Hess (IODKH) level [J. Seino and H. Nakai, J. Chem. Phys. 136, 244102 (2012)], which is based on the locality of relativistic effects, has been extended to a four-component Dirac-Coulomb Hamiltonian. In the previous study, the LUT scheme was applied only to a… (More)

- Keisuke Nemoto, Minori Abe, Junji Seino, Masahiko Hada
- Journal of Computational Chemistry
- 2015

We investigate the accuracy of two-component Douglas-Kroll-Hess (DKH) methods in calculations of the nuclear volume term (≡ lnK(nv)) in the isotope fractionation coefficient. lnK(nv) is a main term in the chemical equilibrium constant for isotope exchange reactions in heavy element. Previous work based on the four-component method reasonably reproduced… (More)

- Junji Seino, Wataru Uesugi, Masahiko Hada
- The Journal of chemical physics
- 2010

We examined numerically the equivalence between the expectation values calculated by the four-component wave function and those calculated by the two-component wave functions generated by the infinite-order Douglas-Kroll (IODK) transformation. We showed the expectation values <r(-1)> and <delta(r-R)> in several closed-shell atoms using the so-called… (More)

- Masao Hayami, Junji Seino, Hiromi Nakai
- Journal of Computational Chemistry
- 2014

An algorithm of the accompanying coordinate expansion and recurrence relation (ACE-RR), which is used for the rapid evaluation of the electron repulsion integral (ERI), has been extended to the general-contraction (GC) scheme. The present algorithm, denoted by GC-ACE-RR, is designed for molecular calculations including heavy elements, whose orbitals consist… (More)

- Yuya Nakajima, Junji Seino, Hiromi Nakai
- The Journal of chemical physics
- 2013

In this study, the analytical energy gradient for the spin-free infinite-order Douglas-Kroll-Hess (IODKH) method at the levels of the Hartree-Fock (HF), density functional theory (DFT), and second-order Møller-Plesset perturbation theory (MP2) is developed. Furthermore, adopting the local unitary transformation (LUT) scheme for the IODKH method improves the… (More)

- Yuya Nakajima, Junji Seino, Hiromi Nakai
- Journal of chemical theory and computation
- 2016

An analytical energy gradient for the spin-dependent general Hartree-Fock method based on the infinite-order Douglas-Kroll-Hess (IODKH) method was developed. To treat realistic systems, the local unitary transformation (LUT) scheme was employed both in energy and energy gradient calculations. The present energy gradient method was numerically assessed to… (More)

- Junji Seino, Hiromi Nakai
- Journal of Computational Chemistry
- 2016

Energy fitting schemes based on informatics techniques using hierarchical basis sets with small cardinal numbers were numerically investigated to estimate correlation energies at the complete basis set limits. Numerical validations confirmed that the conventional two-point extrapolation models can be unified into a simple formula with optimal parameters… (More)

- Junji Seino, Yasushi Honda, Masahiko Hada, Hiroshi Nakatsuji
- The journal of physical chemistry. A
- 2006

Accurate quantum-chemical calculations of the excitation energies and the rotatory strengths of dichalcogens R-Ch-Ch-R (Ch = S, Se, Te) were carried out with the symmetry adapted cluster (SAC) and SAC-configuration interaction (CI) methods. A series of straight-chain molecules (dihydrogen dichalcogenide, dimethyl dichalcogenide, and (+)-bis(2-methylbutyl)… (More)

- Yoshiaki Shoji, Yasuhiro Ikabata, +6 authors Takanori Fukushima
- Journal of the American Chemical Society
- 2017

Arylboronic esters can be used as versatile reagents in organic synthesis, as represented by Suzuki-Miyaura cross-coupling. Here we report a serendipitous finding that simple arylboronic esters are phosphorescent in the solid state at room temperature with a lifetime on the order of several seconds. The phosphorescence properties of arylboronic esters are… (More)