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

Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

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

Excitation energies from frozen-density embedding with accurate embedding potentials

(2015) Denis G. Artiukhin 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

Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?

(2014) Csaba Daday et al.   CHEMPHYSCHEM

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

Embedding potentials for excited states of embedded species

(2014) Tomasz A. Wesolowski   JOURNAL OF CHEMICAL PHYSICS

Coupled-cluster frozen-density embedding using resolution of the identity methods

(2014) Sebastian Höfener   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Exact non-additive kinetic potentials in realistic chemical systems

(2012) Piotr de Silva 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

MOLCAS-a software for multiconfigurational quantum chemistry calculations

(2012) Francesco Aquilante et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

Solvent-Induced Shifts in Electronic Spectra of Uracil

(2011) Albert DeFusco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Embedding theory for excited states

(2010) Yuriy G. Khait et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

(2010) Samuel Fux et al.   JOURNAL OF CHEMICAL PHYSICS

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster 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

Linearized orbital-free embedding potential in self-consistent calculations

(2009) Marcin Dułak 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

Orbital-free effective embedding potential at nuclear cusps

(2008) Juan Maria Garcia Lastra et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

An inversion technique for the calculation of embedding potentials

(2008) O. Roncero 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