Homogeneity properties of the embedding potential in frozen-density embedding theory

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

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

Orthogonality of embedded wave functions for different states in frozen-density embedding theory

(2015) Alexander Zech et al.   JOURNAL OF CHEMICAL PHYSICS

Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment

(2015) Thomas Dresselhaus et al.   JOURNAL OF CHEMICAL PHYSICS

Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br2 in Water Clusters

(2015) Octavio Roncero et al.   Journal of Chemical Theory and Computation

Part and whole in wavefunction/DFT embedding

(2015) Thomas Dresselhaus et al.   THEORETICAL CHEMISTRY ACCOUNTS

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

(2014) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions

(2013) Jonas Boström et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Solvatochromic shifts from coupled-cluster theory embedded in density functional theory

(2013) Sebastian Höfener et al.   JOURNAL OF CHEMICAL PHYSICS

State-Specific Embedding Potentials for Excitation-Energy Calculations

(2013) Csaba Daday et al.   Journal of Chemical Theory and Computation

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

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Effective homogeneity of the exchange–correlation and non-interacting kinetic energy functionals under density scaling

(2012) Alex Borgoo et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Gradients of Hartree–Fock Exchange with Density Fitting Approximations

(2012) Jonas Boström et al.   Journal of Chemical Theory and Computation

Coupled Cluster and Møller–Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions

(2012) Jonas Boström et al.   Journal of Chemical Theory and Computation

Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype

(2011) Dalal K. Kanan et al.   CHEMICAL PHYSICS LETTERS

Self-consistency in frozen-density embedding theory based calculations

(2011) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies

(2010) Jonas Boström 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

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

On the Unusual Properties of Halogen Bonds: A Detailed ab Initio Study of X2−(H2O)1−5clusters (X = Cl and Br)

(2009) Margarita I. Bernal-Uruchurtu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Excitation energies in density functional theory: An evaluation and a diagnostic test

(2008) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A