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

Low-order tensor approximations for electronic wave functions: Hartree–Fock method with guaranteed precision

(2011) Florian A. Bischoff et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of one-particle basis set extrapolation to explicitly correlated methods for the calculation of accurate quartic force fields, vibrational frequencies, and spectroscopic constants: Application to H2O, N2H+, NO2+, and C2H2

(2010) Xinchuan Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules

(2010) Norbert Nemec et al.   JOURNAL OF 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

Explicitly correlated coupled cluster methods with pair-specific geminals

(2010) Hans-Joachim Werner et al.   MOLECULAR 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

Accurate thermochemistry for transition metal complexes from first-principles calculations

(2009) Nathan J. DeYonker et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

(2009) Guntram Rauhut et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Auxiliary Basis Sets for Density-Fitted MP2 Calculations: Correlation-Consistent Basis Sets for the 4d Elements

(2009) J. Grant Hill et al.   Journal of Chemical Theory and Computation

Heats of Formation of the H1,2OmSn(m,n= 0−3) Molecules from Electronic Structure Calculations

(2009) Daniel J. Grant 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

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

A procedure for computing accurate ab initio quartic force fields: Application to HO2+ and H2O

(2008) Xinchuan Huang 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

Explicitly correlated RMP2 for high-spin open-shell reference states

(2008) Gerald Knizia 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