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

Application of a convergent, composite coupled cluster approach to bound state, adiabatic electron affinities in atoms and small molecules

(2016) David Feller   JOURNAL OF 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

A computational chemist's guide to accurate thermochemistry for organic molecules

(2016) Amir Karton   Wiley Interdisciplinary Reviews-Computational Molecular Science

W2X and W3X-L: Cost-Effective Approximations to W2 and W4 with kJ mol–1 Accuracy

(2015) Bun Chan et al.   Journal of Chemical Theory and Computation

Active Thermochemical Tables: Sequential Bond Dissociation Enthalpies of Methane, Ethane, and Methanol and the Related Thermochemistry

(2015) Branko Ruscic   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2015) David Feller   JOURNAL OF PHYSICAL CHEMISTRY A

Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

(2014) Brina Brauer et al.   Journal of Chemical Theory and Computation

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

Benchmark Theoretical Study of the π–π Binding Energy in the Benzene Dimer

(2014) Evangelos Miliordos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

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

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

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

An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies

(2013) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated composite thermochemistry of transition metal species

(2013) David H. Bross et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly Correlated Methods within the ccCA Methodology

(2013) Andrew Mahler et al.   Journal of Chemical Theory and Computation

W3X: A Cost-Effective Post-CCSD(T) Composite Procedure

(2013) Bun Chan et al.   Journal of Chemical Theory and Computation

Active Thermochemical Tables: Water and Water Dimer

(2013) Branko Ruscic   JOURNAL OF PHYSICAL CHEMISTRY A

Active Thermochemical Tables: dissociation energies of several homonuclear first-row diatomics and related thermochemical values

(2013) Branko Ruscic et al.   THEORETICAL CHEMISTRY ACCOUNTS

Improved accuracy benchmarks of small molecules using correlation consistent basis sets

(2013) David Feller et al.   THEORETICAL CHEMISTRY ACCOUNTS

Explicitly correlated Wn theory: W1-F12 and W2-F12

(2012) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

W1X-1 and W1X-2: W1-Quality Accuracy with an Order of Magnitude Reduction in Computational Cost

(2012) Bun Chan et al.   Journal of Chemical Theory and Computation

A simple DFT-based diagnostic for nondynamical correlation

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

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

(2012) Kirk A. Peterson 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

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies

(2011) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Towards highly accurate ab initio thermochemistry of larger systems: Benzene

(2011) Michael E. Harding et al.   JOURNAL OF CHEMICAL PHYSICS

Extensions of the S66 Data Set: More Accurate Interaction Energies and Angular-Displaced Nonequilibrium Geometries

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures

(2011) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Explicitly correlated electronic structure theory from R12/F12 ansätze

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

Gn theory

(2011) Larry A. Curtiss et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons

(2010) David Feller 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

Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights

(2010) Ewa Papajak et al.   Journal of Chemical Theory and Computation

Heats of Formation of C6H5•, C6H5+, and C6H5NO by Threshold Photoelectron Photoion Coincidence and Active Thermochemical Tables Analysis

(2010) William R. Stevens et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correlation consistent basis sets for explicitly correlated wavefunctions: valence and core–valence basis sets for Li, Be, Na, and Mg

(2010) J. Grant Hill et al.   PHYSICAL CHEMISTRY 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

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

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

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

Accurate Thermochemistry for Transition Metal Oxide Clusters

(2009) Shenggang Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Towards the intrinsic error of the correlation consistent Composite Approach (ccCA)

(2009) Nathan J. DeYonker et al.   MOLECULAR PHYSICS

On the one-particle basis set relaxation in R12 based theories

(2008) Jozef Noga et al.   CHEMICAL PHYSICS

Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case

(2008) Mihály Kállay 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

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures

(2008) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Quantitative quantum chemistry

(2008) Trygve Helgaker et al.   MOLECULAR PHYSICS

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

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