Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets

Semilocal density functionals and constraint satisfaction

(2016) John P. Perdew et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

(2016) Fabien Tran et al.   JOURNAL OF CHEMICAL PHYSICS

The QTP family of consistent functionals and potentials in Kohn-Sham density functional theory

(2016) Yifan Jin et al.   JOURNAL OF CHEMICAL PHYSICS

Ionization potential optimized double-hybrid density functional approximations

(2016) Johannes T. Margraf et al.   JOURNAL OF CHEMICAL PHYSICS

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Theory, Implementation, and Parameters

(2016) Pavlo O. Dral et al.   Journal of Chemical Theory and Computation

Semiempirical Quantum-Chemical Orthogonalization-Corrected Methods: Benchmarks for Ground-State Properties

(2016) Pavlo O. Dral et al.   Journal of Chemical Theory and Computation

Intensive Atomization Energy: Re-Thinking a Metric for Electronic Structure Theory Methods

(2016) John P. Perdew et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration

(2013) Robert Sedlak et al.   CHEMPHYSCHEM

New accurate reference energies for the G2/97 test set

(2012) Robin Haunschild et al.   JOURNAL OF CHEMICAL PHYSICS

Connectivity-Based Hierarchy for Theoretical Thermochemistry: Assessment Using Wave Function-Based Methods

(2012) Raghunath O. Ramabhadran et al.   JOURNAL OF PHYSICAL CHEMISTRY A

W4-11: A high-confidence benchmark dataset for computational thermochemistry derived from first-principles W4 data

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree–Fock DFT for predicting transition states

(2011) Prakash Verma et al.   CHEMICAL PHYSICS LETTERS

Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy

(2011) Raghunath O. Ramabhadran et al.   Journal of Chemical Theory and Computation

MP2.X: a generalized MP2.5 method that produces improved binding energies with smaller basis sets

(2011) Kevin E. Riley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

(2011) Sebastian Kozuch et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlatedab initioMethods?

(2010) Frank Neese et al.   Journal of Chemical Theory and Computation

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Correlated ab Initio Spin Densities for Larger Molecules: Orbital-Optimized Spin-Component-Scaled MP2 Method

(2010) Simone Kossmann et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of Orbital-Optimized, Spin-Component Scaled Second-Order Many-Body Perturbation Theory for Thermochemistry and Kinetics

(2009) Frank Neese et al.   Journal of Chemical Theory and Computation

“Mindless” DFT Benchmarking

(2009) Martin Korth et al.   Journal of Chemical Theory and Computation

Improving upon CCSD(T): ΛCCSD(T). I. Potential energy surfaces

(2008) Andrew G. Taube et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai et al.   JOURNAL OF CHEMICAL PHYSICS

High-accuracy extrapolated ab initio thermochemistry. III. Additional improvements and overview

(2008) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

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†

(2008) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A