Takeshi Noro

TL;DR: For the 54 atoms from H to Xe, compact yet accurate segmented Gaussian-type basis sets have been constructed for all electron calculations as mentioned in this paper, which efficiently incorporate valence and core electron correlations.

TL;DR: In this article, the authors performed ab initio calculations to elucidate the mechanism of photoisomerization of azobenzene by complete active space self-consistent field (CASSCF) and multireference single double configuration interaction (MRSDCI) calculations.

TL;DR: AIMD simulations show that cis to trans isomerization occurs via two-step rotation mechanism, accompanying rotations of the central NN part and two phenyl rings, and this process can be classified into two types, namely, clockwise and counterclockwise rotation pathways.

TL;DR: Spin-restricted and unrestricted post-Hartree-Fock calculations were carried out for clusters of triplet methylene and nitroxide radicals in this paper, where the UHF-based methods such as UMP and QCISD followed by approximate spin projection provided reasonable energy differences between the high and low-spin states of these species.

TL;DR: In this article, the Sapporo-DKH3-nZP (n = D, T, Q) basis sets were constructed for relativistic molecular calculations, where the correlation effects among the 5s and 5p outer core and the 5d, 6s, and 6p valence electrons were considered.