Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

Recent developments in the fragment molecular orbital (FMO) method for theoretical
formulation, implementation, and application to nano and biomolecular systems are …

The fragment molecular orbital (FMO) method makes possible nearly linear scaling
calculations of large molecular systems, such as water clusters, proteins and DNA. In …

Following the brief review of the modern fragment-based methods and other approaches to
perform quantum-mechanical calculations of large systems, the theoretical development of …

The energy decomposition analysis (EDA) by Kitaura and Morokuma was redeveloped in
the framework of the fragment molecular orbital method (FMO). The proposed pair …

1.1. The Meaning of “Large Scale” In general, the term “large scale” can have one of the
following five meanings in computational chemistry:(1) large size: power-law and …

Answering the need to facilitate quantum-chemical calculations of systems with thousands of
atoms, Kazuo Kitaura and his coworkers developed the Fragment Molecular Orbital (FMO) …

The physical picture of the fragment molecular orbital (FMO) method is described on the
basis of a many‐body expansion with terms describing the polarization of isolated …

Three exciting new methods that address the accurate prediction of processes and
properties of large molecular systems are discussed. The systematic fragmentation method …

The fragment molecular-orbital (FMO) method was combined with the single-reference
coupled-cluster (CC) theory. The developed method (FMO-CC) was applied at the CCSD …