N-representability of the target density in Frozen-Density Embedding Theory based methods: Numerical significance and its relation to electronic polarization

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

(2021) Evgeny Epifanovsky et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case

(2021) Reena Sen et al.   Journal of Chemical Theory and Computation

On the Correlation Potential in Frozen-Density Embedding Theory

(2020) Tomasz A. Wesolowski   Journal of Chemical Theory and Computation

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

(2018) Alexander Zech et al.   Journal of Chemical Theory and Computation

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

(2015) Tomasz A. Wesolowski et al.   CHEMICAL REVIEWS

How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?

(2013) Marie Humbert-Droz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Importance of the Intermolecular Pauli Repulsion in Embedding Calculations for Molecular Properties: The Case of Excitation Energies for a Chromophore in Hydrogen-Bonded Environments

(2011) Georgios Fradelos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment

(2010) Georgios Fradelos et al.   Journal of Chemical Theory and Computation

Orbital-free effective embedding potential: Density-matrix functional theory case

(2009) Katarzyna Pernal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A