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

The last three decades have seen dramatic progress in the development and application of
ab initio quantum chemical methods. The binding energies and thermodynamic properties of …

The Coupled-Cluster expansion, truncated after single and double excitations (CCSD),
provides accurate and reliable molecular electronic wave functions and energies for many …

Recent optimization efforts and extensive benchmark applications are presented illustrating
the accuracy and efficiency of the linear-scaling local natural orbital (LNO) coupled-cluster …

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 …

An optimized implementation of the local natural orbital (LNO) coupled-cluster (CC) with
single-, double-, and perturbative triple excitations [LNO–CCSD (T)] method is presented …

We present a new extrapolated fragment-based approach, termed molecules-in-molecules
(MIM), for accurate energy calculations on large molecules. In this method, we use a …

Several approximations are introduced and tested to reduce the computational expenses of
the explicitly correlated coupled-cluster singles and doubles with perturbative triples [CCSD …

A completely integral-direct, disk I/O, and network traffic economic coupled-cluster singles,
doubles, and perturbative triples [CCSD (T)] implementation has been developed relying on …

The linear‐scaling divide‐and‐conquer (DC) quantum chemical methodology is applied to
the density‐functional tight‐binding (DFTB) theory to develop a massively parallel program …