On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell‐Type Expansion Using Quantum‐Field Theoretical Methods
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journal
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December 1966 |
Coupled-cluster theory in quantum chemistry
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journal
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February 2007 |
Many – Body Methods in Chemistry and Physics
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book
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January 2009 |
Local perturbative triples correction (T) with linear cost scaling
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journal
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February 2000 |
Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
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journal
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January 2001 |
Coupled-cluster theory based upon the fragment molecular-orbital method
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October 2005 |
Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations
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journal
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July 2008 |
Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles †
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journal
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August 2010 |
An efficient local coupled cluster method for accurate thermochemistry of large systems
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journal
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October 2011 |
Highly accurate incremental CCSD(T) calculations on aqua- and amine-complexes
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journal
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March 2013 |
Water 26-mers Drawn from Bulk Simulations: Benchmark Binding Energies for Unprecedentedly Large Water Clusters and Assessment of the Electrostatically Embedded Three-Body and Pairwise Additive Approximations
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journal
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January 2014 |
Nitrogen and Sulfur Compounds in Atmospheric Aerosols: A New Parametrization of Polarized Molecular Orbital Model Chemistry and Its Validation against Converged CCSD(T) Calculations for Large Clusters
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journal
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July 2014 |
Is the Mechanism of the [2+2] Cycloaddition of Cyclopentyne to Ethylene Concerted or Biradical? A Completely Renormalized Coupled Cluster Study †
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journal
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January 2006 |
Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12¯ model
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journal
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June 2008 |
Anchoring the Absolute Proton Affinity Scale
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journal
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July 2008 |
“Gold standard” coupled-cluster study of acetylene pentamers and hexamers via molecular tailoring approach
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journal
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September 2011 |
Improved Correlation Energy Extrapolation Schemes Based on Local Pair Natural Orbital Methods
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journal
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May 2012 |
Towards an exact description of electronic wavefunctions in real solids
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journal
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December 2012 |
Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes
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journal
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December 2011 |
The eight-valence-electron systems re-examined: convergence of the coupled-cluster series and performance of quasiperturbative methods for quadruple excitations
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journal
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November 2013 |
Second-order perturbation theory with a CASSCF reference function
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journal
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July 1990 |
Second‐order perturbation theory with a complete active space self‐consistent field reference function
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January 1992 |
Benchmark variational coupled cluster doubles results
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journal
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November 2000 |
Correlations in extended systems: A microscopic multilocal method for describing both local and global properties
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March 1990 |
The quadratic coupled cluster doubles model
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journal
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November 2000 |
A state‐selective multireference coupled‐cluster theory employing the single‐reference formalism
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August 1993 |
Reduced multireference CCSD method: An effective approach to quasidegenerate states
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journal
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October 1997 |
Reduced multireference couple cluster method. II. Application to potential energy surfaces of HF, F2, and H2O
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journal
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January 1998 |
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
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journal
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December 1998 |
Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
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journal
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March 2006 |
Similarity transformed equation-of-motion coupled-cluster theory: Details, examples, and comparisons
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journal
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November 1997 |
Equation-of-motion spin-flip coupled-cluster model with single and double substitutions: Theory and application to cyclobutadiene
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journal
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January 2004 |
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
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journal
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July 2000 |
Non-iterative coupled-cluster methods employing multi-reference perturbation theory wave functions
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journal
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October 2006 |
Triple excitations in state-specific multireference coupled cluster theory: Application of Mk-MRCCSDT and Mk-MRCCSDT-n methods to model systems
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journal
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March 2008 |
Quantitative Computational Thermochemistry of Transition Metal Species †
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journal
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November 2007 |
First Step in the Reaction of Zerovalent Iron with Water
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journal
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August 2011 |
Modeling Transition Metal Reactions with Range-Separated Functionals
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journal
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April 2013 |
Random Phase Approximation in Surface Chemistry: Water Splitting on Iron
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journal
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July 2013 |
Density Functional Theory
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book
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January 2011 |
Computational complexity of interacting electrons and fundamental limitations of density functional theory
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journal
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August 2009 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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journal
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November 2006 |
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
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journal
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July 2007 |
Density functional theory for transition metals and transition metal chemistry
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journal
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January 2009 |
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
- Peverati, Roberto; Truhlar, Donald G.
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Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 372, Issue 2011
https://doi.org/10.1098/rsta.2012.0476
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March 2014 |
Explanation of the Source of Very Large Errors in Many Exchange–Correlation Functionals for Vanadium Dimer
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journal
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May 2014 |
Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds
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journal
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August 2013 |
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
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journal
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July 2009 |
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
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journal
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December 2003 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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journal
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April 2010 |
Effect of the damping function in dispersion corrected density functional theory
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journal
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March 2011 |
An improved and broadly accurate local approximation to the exchange–correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
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journal
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January 2012 |
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
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journal
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October 2005 |
Assessment of a new local exchange functional OPTX
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journal
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June 2001 |
Density-functional exchange-energy approximation with correct asymptotic behavior
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journal
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September 1988 |
Development and assessment of new exchange-correlation functionals
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journal
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October 1998 |
Generalized Gradient Approximation Made Simple
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journal
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October 1996 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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journal
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November 1994 |
Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions
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journal
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August 2004 |
Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient
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journal
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June 2012 |
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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journal
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June 2005 |
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
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journal
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May 2008 |
Hybrid functionals based on a screened Coulomb potential
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May 2003 |
Can short-range hybrids describe long-range-dependent properties?
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journal
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July 2009 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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journal
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April 1999 |
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
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journal
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September 2005 |
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
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journal
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January 2012 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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journal
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January 2008 |
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
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journal
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October 2008 |
Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry
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journal
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November 2011 |
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
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journal
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January 2006 |
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
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journal
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October 2011 |
Toward reliable adiabatic connection models free from adjustable parameters
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journal
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August 1997 |
Systematic optimization of long-range corrected hybrid density functionals
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journal
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February 2008 |
New exchange-correlation density functionals: The role of the kinetic-energy density
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journal
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June 2002 |
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
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journal
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December 2011 |
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
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journal
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July 2011 |
Statistical exchange for electron in shell and theXα method
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journal
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March 1974 |
Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis
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journal
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August 1980 |
The full CCSDT model for molecular electronic structure
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journal
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June 1987 |
A new implementation of the full CCSDT model for molecular electronic structure
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journal
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November 1988 |
The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions
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journal
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October 1990 |
Combined coupled-cluster and many-body perturbation theories
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journal
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January 2004 |
Density functional localized orbital corrections for transition metals
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journal
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October 2008 |
Note on an Approximation Treatment for Many-Electron Systems
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journal
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October 1934 |
MP2 energy evaluation by direct methods
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journal
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December 1988 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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journal
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January 2005 |
Minimally augmented Karlsruhe basis sets
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journal
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December 2010 |
Multireference Character for 3d Transition-Metal-Containing Molecules
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journal
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January 2012 |
Multireference Model Chemistries for Thermochemical Kinetics
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journal
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July 2008 |
A second order multiconfiguration SCF procedure with optimum convergence
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journal
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June 1985 |
An efficient second-order MC SCF method for long configuration expansions
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journal
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April 1985 |
Density Functionals for Inorganometallic and Organometallic Chemistry
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journal
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December 2005 |
Electron correlation and density-functional methods
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journal
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January 1987 |
A simple DFT-based diagnostic for nondynamical correlation
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journal
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December 2012 |
Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions
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journal
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November 2000 |
Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals
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journal
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December 2011 |
Quantum electrodynamical corrections to the fine structure of helium
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journal
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January 1974 |
Revision of the Douglas-Kroll transformation
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journal
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June 1989 |
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
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journal
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August 2005 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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journal
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May 1992 |
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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journal
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January 1993 |
Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
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journal
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January 2001 |
The correlation Consistent composite Approach: The spin contamination effect on an MP2-based composite methodology
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journal
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February 2011 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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journal
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September 2010 |
Benchmark database on isolated small peptides containing an aromatic side chain: comparison between wave function and density functional theory methods and empirical force field
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journal
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January 2008 |
“Mindless” DFT Benchmarking
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journal
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March 2009 |
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets
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journal
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July 2009 |
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
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journal
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January 2011 |
Assessment of Density Functional Theory in Predicting Structures and Free Energies of Reaction of Atmospheric Prenucleation Clusters
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journal
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May 2012 |
Exchange and correlation energy in density functional theory: Comparison of accurate density functional theory quantities with traditional Hartree–Fock based ones and generalized gradient approximations for the molecules Li2, N2, F2
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journal
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October 1997 |
Left-right correlation energy
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journal
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March 2001 |
First-Principles Investigation of the Early 3d Transition Metal Diatomic Chlorides and Their Ions, ScCl 0,± , TiCl 0,± , VCl 0,± , and CrCl 0,±
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journal
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June 2009 |
Performance of density functionals for first row transition metal systems
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journal
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January 2007 |
Electronic Structure of Diatomic Molecules Composed of a First-Row Transition Metal and Main-Group Element (H−F)
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journal
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January 2000 |
Thermochemistry of Iron Chlorides and Their Positive and Negative Ions
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journal
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January 1996 |