Related references
Note: Only part of the references are listed.Comment on Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds [J. Chem. Phys. 132, 164101 (2010)]
Tomasz A. Wesolowski
JOURNAL OF CHEMICAL PHYSICS (2011)
Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies
Georgios Fradelos et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Multi-scale modelling of solvatochromic shifts from frozen-density embedding theory with non-uniform continuum model of the solvent: the coumarin 153 case
Xiuwen Zhou et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
Samuel Fux et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Exact nonadditive kinetic potentials for embedded density functional theory
Jason D. Goodpaster et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies
Jonas Bostroem et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Software News and Update MOLCAS 7: The Next Generation
Francesco Aquilante et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2010)
Modeling Solvatochromic Shifts Using the Orbital-Free Embedding Potential at Statistically Mechanically Averaged Solvent Density
Jakub W. Kaminski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Orbital-Free Effective Embedding Potential: Density-Matrix Functional Theory Case
Katarzyna Pernal et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency
Francesco Aquilante et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Density fitting with auxiliary basis sets from Cholesky decompositions
Thomas Bondo Pedersen et al.
THEORETICAL CHEMISTRY ACCOUNTS (2009)
Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems
Miroslav Hodak et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Analytic derivatives for the Cholesky representation of the two-electron integrals
Francesco Aquilante et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
An inversion technique for the calculation of embedding potentials
O. Roncero et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
Andre Severo Pereira Gomes et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Embedding a multideterminantal wave function in an orbital-free environment
Tomasz A. Wesolowski
PHYSICAL REVIEW A (2008)
A self-consistent density based embedding scheme applied to the adsorption of CO on Pd(111)
D. Lahav et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2007)
Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals
Francesco Aquilante et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Equilibrium geometries of noncovalently bound intermolecular complexes derived from subsystem formulation of density functional theory
Marcin Dulak et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Couplings between electronic transitions in a subsystem formulation of time-dependent density functional theory
Johannes Neugebauer
JOURNAL OF CHEMICAL PHYSICS (2007)
Calculation of nuclear magnetic resonance shieldings using frozen-density embedding
Christoph R. Jacob et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Fast noniterative orbital localization for large molecules
Francesco Aquilante et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Density functional embedding for molecular systems
M Iannuzzi et al.
CHEMICAL PHYSICS LETTERS (2006)
Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory
R Kevorkyants et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
An explicit quantum chemical method for modeling large solvation shells applied to aminocoumarin C151
J Neugebauer et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Benchmark databases for nonbonded interactions and their use to test density functional theory
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Generalization of the Kohn-Sham equations with constrained electron density formalism and its time-dependent response theory formulation
ME Casida et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2004)
Hydrogen-bonding-induced shifts of the excitation energies in nucleic acid bases: An interplay between electrostatic and electron density overlap effects
TA Wesolowski
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Exact exchange-correlation treatment of dissociated H2 in density functional theory -: art. no. 133004
EJ Baerends
PHYSICAL REVIEW LETTERS (2001)
Share Paper
