Recently developed explicitly correlated local coupled‐cluster methods [PNO‐LCCSD (T)‐
F12] are reviewed. Extensive benchmarks for reaction energies and intermolecular …

Ab‐initio quantum chemistry simulations are essential for understanding electronic structure
of molecules and materials in almost all areas of chemistry. A broad variety of electronic …

In previous publications, it was shown that an efficient local coupled cluster method with
single-and double excitations can be based on the concept of pair natural orbitals (PNOs)[F …

In this work, a systematic infrastructure is described that formalizes concepts implicit in
previous work and greatly simplifies computer implementation of reduced-scaling electronic …

An improved version of our general-order local coupled-cluster (CC) approach [Z. Rolik and
M. Kállay, J. Chem. Phys. 135, 104111 (2011)] https://doi. org/10.1063/1.3632085 and its …

Multi-reference (MR) electronic structure methods, such as MR configuration interaction or
MR perturbation theory, can provide reliable energies and properties for many molecular …

A well-parallelized local singles and doubles coupled-cluster (LCCSD) method using pair
natural virtual orbitals (PNOs) is presented. The PNOs are constructed using large domains …

We extend the orbital-specific-virtual tensor factorization, introduced for local Møller-Plesset
perturbation theory in Ref.[J. Yang, Y. Kurashige, FR Manby and GKL Chan, J. Chem. Phys …

We propose to construct electron correlation methods that are scalable in both molecule size
and aggregated parallel computational power, in the sense that the total elapsed time of a …

We present a derivation and efficient implementation of the formally complete analytic
second derivatives for the domain-based local pair natural orbital second order Møller …