Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures

How large are post-CCSD(T) contributions to the total atomization energies of medium-sized alkanes?

(2016) Amir Karton   CHEMICAL PHYSICS LETTERS

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

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

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

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

Historical perspective on: A fifth-order perturbation comparison of electron correlation theories [Volume 157, Issue 6, 26 May 1989, Pages 479–483]

(2013) Krishnan Raghavachari   CHEMICAL PHYSICS LETTERS

Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies

(2013) David Feller   JOURNAL OF CHEMICAL PHYSICS

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

Geometries and Vibrational Frequencies of Small Radicals: Performance of Coupled Cluster and More Approximate Methods

(2012) Peter R. Tentscher et al.   Journal of Chemical Theory and Computation

Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies

(2012) David Feller et al.   MOLECULAR PHYSICS

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

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

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner 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

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

(2010) Amir Karton 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

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

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

Post-CCSD(T) ab Initio Thermochemistry of Halogen Oxides and Related Hydrides XOX, XOOX, HOX, XOn, and HXOn(X = F, Cl), and Evaluation of DFT Methods for These Systems†

(2009) Amir Karton et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Refined Theoretical Estimates of the Atomization Energies and Molecular Structures of Selected Small Oxygen Fluorides

(2009) David Feller et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Ericka C. Barnes 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