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

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

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

Describing Noncovalent Interactions beyond the Common Approximations: How Accurate Is the “Gold Standard,” CCSD(T) at the Complete Basis Set Limit?

(2013) Jan Řezáč et al.   Journal of Chemical Theory and Computation

Improved accuracy benchmarks of small molecules using correlation consistent basis sets

(2013) David Feller et al.   THEORETICAL CHEMISTRY ACCOUNTS

Turbomole

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

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

Explicitly correlated wave functions: summary and perspective

(2012) Seiichiro Ten-no   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

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

Explicitly correlated electronic structure theory from R12/F12 ansätze

(2011) Seiichiro Ten-no 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

Comparative Study of Selected Wave Function and Density Functional Methods for Noncovalent Interaction Energy Calculations Using the Extended S22 Data Set

(2010) Lucie Gráfová et al.   Journal of Chemical Theory and Computation

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

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

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

(2008) Jozef Noga et al.   CHEMICAL PHYSICS

Quantum Chemical Benchmark Energy and Geometry Database for Molecular Clusters and Complex Molecular Systems (www.begdb.com): A Users Manual and Examples

(2008) Jan Řezáč et al.   COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS

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

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

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