Since the introduction of the fragment molecular orbital method 20 years ago, fragment-
based approaches have occupied a small but growing niche in quantum chemistry. These …

We present a new version of the simulation software COBRAMM, a program package
interfacing widely known commercial and academic software for molecular modeling. It …

This work describes a domain-based local pair natural orbital (DLPNO) implementation of
the equation of motion coupled cluster method for the computation of electron affinities (EAs) …

Localized orbital coupled cluster theory has recently emerged as a nonempirical alternative
to DFT for large systems. Intuitively, one might expect such methods to perform less well for …

In this work, a domain-based local pair natural orbital (DLPNO) version of the equation of
motion coupled cluster theory with single and double excitations for ionization potentials (IP …

We present a (near) linear scaling implementation of high-spin open-shell Møller–Plesset
perturbation theory using pair natural orbitals (PNO-RMP2). The theory is based on a new …

Developing a coupled-cluster theory based on a multiconfigurational reference wave
function still is one of the most challenging problems in quantum chemistry, both from a …

Polycyclic aromatic compounds (PACs) constitute an important class of molecules found in
various environments and are considered important pollutants of the Earth's atmosphere. In …

This dissertation is concerned with the development and applications of approaches to the
electron correlation problem. We start with an introduction that summarizes modern …

At the end of the first part, we also present another QE scheme, incremental embedding (IE),
that does not rely on the connectivity between the units of a system (orbitals or atoms). In the …