In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …

The noncovalent interactions (NCIs) are omnipresent in chemistry, physics, and biology. The
study of such interactions offers insights into various physicochemical phenomena. Some …

Conspectus The noncovalent interactions, including dispersion interactions, control the
structures and stabilities of complex chemical systems, including host–guest complexes and …

It has long been clear that electron correlation methods exhibit unphysical compute scalings
with molecular size, which has motivated the development of local correlation methods to …

We introduce a novel methodology for simulating the excited-state dynamics of extensive
molecular aggregates in the framework of the long-range corrected time-dependent density …

An auxiliary polarization formulation of the fragment molecular orbital (FMO) method is
developed, combining a basis set correction computed for capped isolated fragments with a …

The analytic energy gradient of energy with respect to nuclear coordinates is derived for the
fragment molecular orbital (FMO) method combined with time-dependent density functional …

The authors previously developed a divide-and-conquer (DC)-based non-local excited-state
calculation method for large systems using dynamical polarizability [Nakai and Yoshikawa …

The enhancement of the peptide bond order by a resonance in the lone pair of N and the π‐
bond of CO is analyzed. A decomposition of the bond order in terms of localized molecular …

The density functional tight-binding (DFTB) approach allows electronic structure-based
simulations at length and time scales far beyond what is possible with first-principles …