相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。The power of exact conditions in electronic structure theory
Rodney J. Bartlett et al.
CHEMICAL PHYSICS LETTERS (2017)
Semilocal density functionals and constraint satisfaction
John P. Perdew et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2016)
Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids
Fabien Tran et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory
Yifan Jin et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Ionization potential optimized double-hybrid density functional approximations
Johannes T. Margraf et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters
Pavlo O. Dral et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties
Pavlo O. Dral et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods
John P. Perdew et al.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2016)
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Roberto Peverati et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration
Robert Sedlak et al.
CHEMPHYSCHEM (2013)
Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree-Fock DFT for predicting transition states
Prakash Verma et al.
CHEMICAL PHYSICS LETTERS (2012)
New accurate reference energies for the G2/97 test set
Robin Haunschild et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Connectivity-Based Hierarchy for Theoretical Thermochemistry: Assessment Using Wave Function-Based Methods
Raghunath O. Ramabhadran et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data
Amir Karton et al.
CHEMICAL PHYSICS LETTERS (2011)
Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy
Raghunath O. Ramabhadran et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?
Frank Neese et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
Lars Goerigk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets
Kevin E. Riley et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections
Sebastian Kozuch et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method
Simone Kossmann et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics
Frank Neese et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Mindless DFT Benchmarking
Martin Korth et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
Improving upon CCSD(T):: ΛCCSD(T).: I. Potential energy surfaces
Andrew G. Taube et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Systematic optimization of long-range corrected hybrid density functionals
Jeng-Da Chai et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
High-accuracy extrapolated ab initio thermochemistry.: III.: Additional improvements and overview
Michael E. Harding et al.
JOURNAL OF CHEMICAL PHYSICS (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)
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
Yan Zhao et al.
THEORETICAL CHEMISTRY ACCOUNTS (2008)
Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements
James J. P. Stewart
JOURNAL OF MOLECULAR MODELING (2007)
Ground-state enthalpies: Evaluation of electronic structure approaches with emphasis on the density functional method
B. Delley
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Semiempirical hybrid density functional with perturbative second-order correlation
S Grimme
JOURNAL OF CHEMICAL PHYSICS (2006)
Databases for transition element bonding: Metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations
NE Schultz et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Accurate calculation of the heats of formation for large main group compounds with spin-component scaled MP2 methods
S Grimme
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
T Yanai et al.
CHEMICAL PHYSICS LETTERS (2004)
Climbing the density functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
JM Tao et al.
PHYSICAL REVIEW LETTERS (2003)
Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
TH Dunning et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Assessment of Gaussian-3 and density functional theories for a larger experimental test set
LA Curtiss et al.
JOURNAL OF CHEMICAL PHYSICS (2000)