Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets

(2017) Debashree Manna et al.   Journal of Chemical Theory and Computation

W4-17: A diverse and high-confidence dataset of atomization energies for benchmarking high-level electronic structure methods

(2017) Amir Karton et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Explicitly correlated coupled-cluster theory with Brueckner orbitals

(2016) David P. Tew   JOURNAL OF CHEMICAL PHYSICS

Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?

(2016) Nitai Sylvetsky et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions

(2016) Dominic A. Sirianni et al.   Journal of Chemical Theory and Computation

Separation of dynamic and nondynamic correlation

(2016) Eloy Ramos-Cordoba et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

(2016) Brina Brauer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

On the performance of various hierarchized bases in extrapolating the correlation energy to the complete basis set limit

(2015) F.N.N. Pansini et al.   CHEMICAL PHYSICS LETTERS

A density functional for core-valence correlation energy

(2015) Duminda S. Ranasinghe et al.   JOURNAL OF CHEMICAL PHYSICS

On the validity of the basis set superposition error and complete basis set limit extrapolations for the binding energy of the formic acid dimer

(2015) Evangelos Miliordos et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods

(2015) Manoj K. Kesharwani et al.   Journal of Chemical Theory and Computation

Statistical Electronic Structure Calibration Study of the CCSD(T*)-F12b Method for Atomization Energies

(2015) David Feller   JOURNAL OF PHYSICAL CHEMISTRY A

Appointing silver and bronze standards for noncovalent interactions: A comparison of spin-component-scaled (SCS), explicitly correlated (F12), and specialized wavefunction approaches

(2014) Lori A. Burns et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate determination of the binding energy of the formic acid dimer: The importance of geometry relaxation

(2014) Robert Kalescky et al.   JOURNAL OF CHEMICAL PHYSICS

Narrowing the error in electron correlation calculations by basis set re-hierarchization and use of the unified singlet and triplet electron-pair extrapolation scheme: Application to a test set of 106 systems

(2014) A. J. C. Varandas et al.   JOURNAL OF CHEMICAL PHYSICS

Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies

(2014) Jan M. L. Martin et al.   Journal of Chemical Theory and Computation

The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

(2014) Kirk A. Peterson et al.   MOLECULAR PHYSICS

Accurate atomization energies from combining coupled-cluster computations with interference-corrected explicitly correlated second-order perturbation theory

(2014) Konstantinos D. Vogiatzis et al.   THEORETICAL CHEMISTRY ACCOUNTS

CCSD(T)/CBS atomic and molecular benchmarks for H through Ar

(2013) Duminda S. Ranasinghe et al.   JOURNAL OF CHEMICAL PHYSICS

Turbomole

(2013) Filipp Furche et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Explicitly correlated wave functions: summary and perspective

(2012) Seiichiro Ten-no   THEORETICAL CHEMISTRY ACCOUNTS

A simple DFT-based diagnostic for nondynamical correlation

(2012) Uma R. Fogueri et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2011) Amir Karton et al.   CHEMICAL PHYSICS LETTERS

Explicitly Correlated R12/F12 Methods for Electronic Structure

(2011) Liguo Kong et al.   CHEMICAL REVIEWS

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

The two faces of static correlation

(2011) Joshua W. Hollett et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated electronic structure theory from R12/F12 ansätze

(2011) Seiichiro Ten-no et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A diagnostic for determining the quality of single-reference electron correlation methods

(2010) Timothy J. Lee et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

MP2/CBS atomic and molecular benchmarks for H through Ar

(2010) Ericka C. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations

(2010) Andreas Köhn   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated coupled-cluster theory using cusp conditions. I. Perturbation analysis of coupled-cluster singles and doubles (CCSD-F12)

(2010) Andreas Köhn et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

(2010) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized complementary auxiliary basis sets for explicitly correlated methods: aug-cc-pVnZ orbital basis sets

(2009) Kazim E. Yousaf et al.   CHEMICAL PHYSICS LETTERS

Constrained-pairing mean-field theory. II. Exact treatment of dissociations to nondegenerate orbitals

(2009) Gustavo E. Scuseria et al.   JOURNAL OF CHEMICAL PHYSICS

Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets

(2009) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated connected triple excitations in coupled-cluster theory

(2009) Andreas Köhn   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

(2009) Oliver Marchetti et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atomization energies from coupled-cluster calculations augmented with explicitly-correlated perturbation theory

(2008) Wim Klopper et al.   CHEMICAL PHYSICS

The CCSD(T) complete basis set limit for Ne revisited

(2008) Ericka C. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

Uniformly convergent n-tuple-ζ augmented polarized (nZaP) basis sets for complete basis set extrapolations. I. Self-consistent field energies

(2008) Shijun Zhong et al.   JOURNAL OF CHEMICAL PHYSICS

Optimized auxiliary basis sets for explicitly correlated methods

(2008) Kazim E. Yousaf 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

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson 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

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

(2008) Oliver Marchetti et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation

(2007) Edward F. Valeev   PHYSICAL CHEMISTRY CHEMICAL PHYSICS