What Dominates the Error in the CaO Diatomic Bond Energy Predicted by Various Approximate Exchange–Correlation Functionals?
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May 2014 |
W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions
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October 2006 |
Basis set convergence of post-CCSD contributions to molecular atomization energies
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August 2007 |
A fifth-order perturbation comparison of electron correlation theories
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May 1989 |
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
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November 1994 |
Note on an Approximation Treatment for Many-Electron Systems
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October 1934 |
MP2 energy evaluation by direct methods
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December 1988 |
Performance of W4 theory for spectroscopic constants and electrical properties of small molecules
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October 2010 |
The electronic structure of Be and BeO: benchmark EMS measurements and LCAO calculations
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March 2003 |
Valence States of BeO Feynman's Way
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January 2000 |
Ab initio studies of the low-lying states of BeO
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January 1992 |
An atomic charge study of highly ionic diatomic molecular systems: Highly Ionic Diatomic Molecular Systems
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October 2009 |
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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July 2007 |
Minimally augmented Karlsruhe basis sets
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December 2010 |
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
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September 1995 |
Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
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December 2002 |
Self‐consistent molecular orbital methods. XVIII. Constraints and stability in Hartree–Fock theory
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April 1977 |
Stability analysis for solutions of the closed shell Kohn–Sham equation
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June 1996 |
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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May 1980 |
Multireference Model Chemistries for Thermochemical Kinetics
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July 2008 |
Molecular Electronic-Structure Theory
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August 2000 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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September 2010 |
Density Functionals for Inorganometallic and Organometallic Chemistry
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December 2005 |
Thermochemical Kinetics for Multireference Systems: Addition Reactions of Ozone
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May 2009 |
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
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February 1982 |
An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations
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December 1988 |
Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?
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April 1989 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
Toward reliable adiabatic connection models free from adjustable parameters
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August 1997 |
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
- Marenich, Aleksandr V.; Jerome, Steven V.; Cramer, Christopher J.
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Journal of Chemical Theory and Computation, Vol. 8, Issue 2, p. 527-541
https://doi.org/10.1021/ct200866d
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February 2012 |
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
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January 2011 |
Nonseparable exchange–correlation functional for molecules, including homogeneous catalysis involving transition metals
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January 2015 |
An improved B3LYP method in the calculation of organic thermochemistry and reactivity
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July 2013 |
Quantum electrodynamical corrections to the fine structure of helium
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January 1974 |
Applicability of the no-pair equation with free-particle projection operators to atomic and molecular structure calculations
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August 1985 |
Relativistic electronic-structure calculations employing a two-component no-pair formalism with external-field projection operators
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June 1986 |
The performance of density functional/Hartree-Fock hybrid methods: the bonding in cationic first-row transition metal methylene complexes
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June 1995 |
The dissociation energy of MgO
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October 1982 |
Spectroscopy and metastability of BeO +
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October 2008 |
Computed Ground State properties of BeO, MgO, CaO and SrO in Molecular Orbital Approximation
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October 1968 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
Über eine Approximation des Hartree-Fockschen Potentials Durch eine Universelle Potentialfunktion
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April 1954 |
Statistical exchange for electron in shell and theXα method
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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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August 1980 |
Density‐functional thermochemistry. IV. A new dynamical correlation functional and implications for exact‐exchange mixing
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January 1996 |
Left-right correlation energy
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March 2001 |
Toward improved density functionals for the correlation energy
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October 2009 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Construction of a generalized gradient approximation by restoring the density-gradient expansion and enforcing a tight Lieb–Oxford bound
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May 2008 |
Generalized Gradient Approximation That Recovers the Second-Order Density-Gradient Expansion with Optimized Across-the-Board Performance
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July 2011 |
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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June 2012 |
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
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November 2006 |
M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics
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December 2011 |
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
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July 2009 |
Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
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September 2003 |
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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January 2012 |
Reparameterization of hybrid functionals based on energy differences of states of different multiplicity
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December 2001 |
Development and assessment of new exchange-correlation functionals
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October 1998 |
Semiempirical hybrid functional with improved performance in an extensive chemical assessment
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September 2005 |
Bonding of NO to NiO(100) and NixMg1−xO(100) surfaces: A challenge for theory
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August 2002 |
Adiabatic Connection for Kinetics
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June 2000 |
Assessment of a new local exchange functional OPTX
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June 2001 |
Toward reliable density functional methods without adjustable parameters: The PBE0 model
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April 1999 |
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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November 2011 |
Development and Assessment of a New Hybrid Density Functional Model for Thermochemical Kinetics
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April 2004 |
Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions
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October 2005 |
Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions
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January 2006 |
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
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October 2008 |
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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August 2004 |
Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions
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June 2005 |
Global Hybrid Functionals: A Look at the Engine under the Hood
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November 2010 |
Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes
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December 2003 |
New exchange-correlation density functionals: The role of the kinetic-energy density
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June 2002 |
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
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July 2004 |
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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July 2009 |
Systematic optimization of long-range corrected hybrid density functionals
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February 2008 |
Screened-exchange density functionals with broad accuracy for chemistry and solid-state physics
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January 2012 |
Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
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October 2011 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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January 2008 |
A density-functional model of the dispersion interaction
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October 2005 |
A post-Hartree–Fock model of intermolecular interactions
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July 2005 |
A post-Hartree-Fock model of intermolecular interactions: Inclusion of higher-order corrections
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May 2006 |