Related references
Note: Only part of the references are listed.Cholesky decomposition within local multireference singles and doubles configuration interaction
Tsz S. Chwee et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations
Alvaro Vazquez-Mayagoitia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
A wavelet-based adaptive method for determining eigenstates of electronic systems
Szilvia Nagy et al.
THEORETICAL CHEMISTRY ACCOUNTS (2010)
Energetics of naphthynes - Performance of reduced multi-reference coupled-cluster methods for diradicals1
Xiangzhu Li et al.
CANADIAN JOURNAL OF CHEMISTRY (2009)
Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets
Kazim E. Yousaf et al.
CHEMICAL PHYSICS LETTERS (2009)
Dual-Level Hierarchical Scheme for Linear-Scaling Divide-and-Conquer Correlation Theory
Masato Kobayashi et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Explicitly correlated combined coupled-cluster and perturbation methods
Toru Shiozaki et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Approaching the Hartree-Fock limit by perturbative methods
Jia Deng et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Universal perturbative explicitly correlated basis set incompleteness correction
Martin Torheyden et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Cholesky-decomposed densities in Laplace-based second-order Moller-Plesset perturbation theory
Jan Zienau et al.
JOURNAL OF CHEMICAL PHYSICS (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)
Approximated electron repulsion integrals: Cholesky decomposition versus resolution of the identity methods
Florian Weigend et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Analytic gradients for the state-specific multireference coupled cluster singles and doubles model
Eric Prochnow et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
Erin R. Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
The calculation of adiabatic-connection curves from full configuration-interaction densities: Two-electron systems
A. M. Teale et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Local correlation calculations using standard and renormalized coupled-cluster approaches
Wei Li et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Long-range corrected double-hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
The perfect quadruples model for electron correlation in a valence active space
John A. Parkhill et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Non-Covalent Interactions with Dual-Basis Methods: Pairings for Augmented Basis Sets
Ryan P. Steele et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Symmetry-Adapted Perturbation Theory Applied to Endohedral Fullerene Complexes: A Stability Study of H2@C60 and 2H2@C60
Tatiana Korona et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene-Methane, and Benzene-H2S
C. David Sherrill et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Damping functions in the effective fragment potential method
Lyudmila V. Slipchenko et al.
MOLECULAR PHYSICS (2009)
A companion perturbation theory for state-specific multireference coupled cluster methods
Francesco A. Evangelista et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Doubly hybrid density functional for accurate descriptions of nonbond interactions, thermochemistry, and thermochemical kinetics
Ying Zhang et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2009)
Triple excitations in state-specific multireference coupled cluster theory:: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Optimized auxiliary basis sets for explicitly correlated methods
Kazim E. Yousaf et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar
Kirk A. Peterson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Linear scaling multireference singles and doubles configuration interaction
Tsz S. Chwee et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The implementation of a fast and accurate QM/MM potential method in Amber
Ross C. Walker et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
Double-hybrid functionals for thermochemical kinetics
Alex Tarnopolsky et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Highly Accurate First-Principles Benchmark Data Sets for the Parametrization and Validation of Density Functional and Other Approximate Methods. Derivation of a Robust, Generally Applicable, Double-Hybrid Functional for Thermochemistry and Thermochemical Kinetics
Amir Karton et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections
Jeng-Da Chai et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Breaking bonds with the left eigenstate completely renormalized coupled-cluster method
Yingbin Ge et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
The radical character of the acenes:: A density matrix renormalization group study
Johannes Hachmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Weakly bonded complexes of aliphatic and aromatic carbon compounds described with dispersion corrected density functional theory
Enrico Tapavicza et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Density functional and semiempirical molecular orbital methods including dispersion corrections for the accurate description of noncovalent interactions involving sulfur-containing molecules
Claudio A. Morgado et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Coupling term derivation and general implementation of state-specific multireference coupled cluster theories
Francesco A. Evangelista et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability
Tobias Schwabe et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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)
Density functional theory augmented with an empirical dispersion term.: Interaction energies and geometries of 80 noncovalent complexes compared with ab initio quantum mechanics calculations
Petr Jurecka et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Electrostatic energy in the effective fragment potential method: Theory and application to benzene dimer
Lyudmila V. Slipchenko et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Performance of the DFT-D method, paired with the PCM implicit solvation model, for the computation of interaction energies of solvated complexes of biological interest
Kevin E. Riley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Benchmark RI-MP2 database of nucleic acid base trimers: performance of different density functional models for prediction of structures and binding energies
Martin Kabelac et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Density functionals for noncovalent interaction energies of biological importance
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
The three-body fragment molecular orbital method for accurate calculations of large systems
Dmitri G. Fedorov et al.
CHEMICAL PHYSICS LETTERS (2006)
Combining explicitly correlated R12 and Gaussian geminal electronic structure theories
Edward F. Valeev
JOURNAL OF CHEMICAL PHYSICS (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations
Ryan P. Steele et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
R12 methods in explicitly correlated molecular electronic structure theory
Wim Klopper et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2006)
Canonical transformation theory for multireference problems
Takeshi Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory
T Thonhauser et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Binding energies in benzene dimers: Nonlocal density functional calculations
A Puzder et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions
Y Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Quantum chemistry without wave functions: Two-electron reduced density matrices
DA Mazziotti
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals
AI Krylov
ACCOUNTS OF CHEMICAL RESEARCH (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Exchange-hole dipole moment and the dispersion interaction: High-order dispersion coefficients
AD Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Renormalized coupled-cluster methods exploiting left eigenstates of the similarity-transformed Hamiltonian
P Piecuch et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A density-functional model of the dispersion interaction
AD Becke et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Unrestricted perfect pairing: The simplest wave-function-based model chemistry beyond mean field
GJO Beran et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Efficient calculation of coupled Kohn-Sham dynamic susceptibility functions and dispersion energies with density fitting
R Bukowski et al.
CHEMICAL PHYSICS LETTERS (2005)
Accurate interaction energies for argon, krypton, and benzene dimers from perturbation theory based on the Kohn-Sham model
R Podeszwa et al.
CHEMICAL PHYSICS LETTERS (2005)
A post-Hartree-Fock model of intermolecular interactions
ER Johnson et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Design of density functionals that are broadly accurate for thermochemistry, thermochemical kinetics, and nonbonded interactions
Y Zhao et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Performance of optimized atom-centered potentials for weakly bonded systems using density functional theory
OA von Lilienfeld et al.
PHYSICAL REVIEW B (2005)
The X1Σ+g, B1Δg, and B′ 1Σ+g states of C2:: A comparison of renormalized coupled-cluster and multireference methods with full configuration interaction benchmarks -: art. no. 124104
CD Sherrill et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Multicentred QM/QM methods for overlapping model systems
BW Hopkins et al.
MOLECULAR PHYSICS (2005)
Optimization of auxiliary basis sets for RI-MP2 and RI-CC2 calculations: Core-valence and quintuple-zeta basis sets for H to Ar and QZVPP basis sets for Li to Kr
C Hattig
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Density-functional theory-symmetry-adapted intermolecular perturbation theory with density fitting: A new efficient method to study intermolecular interaction energies
A Hesselmann et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Approaching the basis set limit in density functional theory calculations using dual basis sets without diagonalization
WZ Liang et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2004)
The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
X Xu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2004)
Dispersion corrections to density functionals for water aromatic interactions
U Zimmerli et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Size extensive modification of local multireference configuration interaction
A Venkatnathan et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve
GKL Chan et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Improving on the resolution of the identity in linear R12 ab initio theories
EF Valeev
CHEMICAL PHYSICS LETTERS (2004)
Accurate description of van der Waals complexes by density functional theory including empirical corrections
S Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Application of 25 density functionals to dispersion-bound homomolecular dimers
ER Johnson et al.
CHEMICAL PHYSICS LETTERS (2004)
Multiresolution quantum chemistry: Basic theory and initial applications
RJ Harrison et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Perturbation theory corrections to the two-particle reduced density matrix variational method
T Juhász et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Potential energy surface discontinuities in local correlation methods
NJ Russ et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
A hybrid scheme for the resolution-of-the-identity approximation in second-order Moller-Plesset linear-r12 perturbation theory
W Klopper
JOURNAL OF CHEMICAL PHYSICS (2004)
Initiation of explicitly correlated Slater-type geminal theory
S Ten-No
CHEMICAL PHYSICS LETTERS (2004)
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
SV Levchenko et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Optimization of effective atom centered potentials for London dispersion forces in density functional theory
OA von Lilienfeld et al.
PHYSICAL REVIEW LETTERS (2004)
Evaluation of the Hartree-Fock dispersion (HFD) model as a practical tool for probing intermolecular potentials of small aromatic clusters: Comparison of the HFD and MP2 intermolecular Potentials
C Gonzalez et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
SCC-DFTB-D study of intercalating carcinogens: Benzo(a)pyrene and its metabolites complexed with the G-C base pair
A Kumar et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
Second-order Moller-Plesset calculations with dual basis sets
K Wolinski et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Reduced scaling in electronic structure calculations using Cholesky decompositions
H Koch et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?
JS Sears et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Fast linear scaling second-order Moller-Plesset perturbation theory (MP2) using local and density fitting approximations
HJ Werner et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Geometry optimization with QM/MM, ONIOM, and other combined methods.: I.: Microiterations and constraints
T Vreven et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Fragment molecular orbital method: application to molecular dynamics simulation, 'ab initio FMO-MD'
Y Komeiji et al.
CHEMICAL PHYSICS LETTERS (2003)
The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals
YH Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Cumulant approach to the direct calculation of reduced density matrices: A critical analysis
M Nooijen et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
High-accuracy ab initio rotation-vibration transitions for water
OL Polyansky et al.
SCIENCE (2003)
Locally correlated equation-of-motion coupled cluster theory for the excited states of large molecules
TD Crawford et al.
CHEMICAL PHYSICS LETTERS (2002)
Implementation of generalized valence bond-inspired coupled cluster theories
T Van Voorhis et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Recent advances in electronic structure theory: Method of moments of coupled-cluster equations and renormalized coupled-cluster approaches
P Piecuch et al.
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY (2002)
Wavelet approximation of correlated wave functions. I. Basics
HJ Flad et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Explicitly correlated second-order Moller-Plesset methods with auxiliary basis sets
W Klopper et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Perturbative corrections to the equation-of-motion spin-flip self-consistent field model: Application to bond-breaking and equilibrium properties of diradicals
AI Krylov et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Empirical correction to density functional theory for van der Waals interactions
Q Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
A fully direct RI-HF algorithm: Implementation, optimised auxiliary basis sets, demonstration of accuracy and efficiency
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
A new, fast, semi-direct implementation of linear scaling local coupled cluster theory
M Schutz
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)
Spin-flip configuration interaction: an electronic structure model that is both variational and size-consistent
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Comment on Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions
G Jansen et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Towards extending the applicability of density functional theory to weakly bound systems
X Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
A comparison of the renormalized and active-space coupled-cluster methods:: Potential energy curves of BH and F2
K Kowalski et al.
CHEMICAL PHYSICS LETTERS (2001)
Size-consistent wave functions for bond-breaking: the equation-of-motion spin-flip model
AI Krylov
CHEMICAL PHYSICS LETTERS (2001)
Hydrogen bonding and stacking interactions of nucleic acid base pairs: A density-functional-theory based treatment
M Elstner et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Interaction energies of van der Waals and hydrogen bonded systems calculated using density functional theory:: Assessing the PW91 model
S Tsuzuki et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Using Kohn-Sham orbitals in symmetry-adapted perturbation theory to investigate intermolecular interactions
HL Williams et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
MS Gordon et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Evaluation of two-electron integrals for explicit r12 theories
EF Valeev et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
K Kowalski et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
Explicitly correlated R12 coupled cluster calculations for open shell systems
J Noga et al.
CHEMICAL PHYSICS LETTERS (2000)
Frontier bonds in QM/MM methods: A comparison of different approaches
N Reuter et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2000)
Closely approximating second-order Moller-Plesset perturbation theory with a local triatomics in molecules model
MS Lee et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
The imperfect pairing approximation
T Van Voorhis et al.
CHEMICAL PHYSICS LETTERS (2000)