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

1.1 Objectives A major objective of theoretical and computational chemistry is the calculation
of the energy and properties of molecules, so that chemical reactivity and material properties …

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

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 …

The development of Møller–Plesset perturbation theory (MPPT) has seen four different
periods in almost 80 years. In the first 40 years (period 1), MPPT was largely ignored …

Driven by a steady improvement of computational hardware and significant progress in ab
initio method development, quantum-mechanical approaches can now be applied to large …

Conspectus The structures and spectroscopic properties of molecules and condensed-
phase systems are usually experimentally characterized by X-ray, infrared (IR), Raman …

Spectroscopy forms the bridge between theory and experiment in the analysis of structure,
properties, and reactivity of functional molecules and molecular aggregates. Our knowledge …

Electronic structure methods based on quantum mechanics (QM) are widely employed in the
computational predictions of the molecular properties and optoelectronic properties of …

A new scheme for obtaining the approximate correlation energy in the divide-and-conquer
(DC) method of Yang [Phys. Rev. Lett. 66, 1438 (1991)] is presented. In this method, the …