The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations (Q58738493)

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Ab initio total atomization energies of small molecules — towards the basis set limit

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Basis-set convergence in correlated calculations on Ne, N2, and H2O

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

General orbital invariant MP2-F12 theory.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Explicitly correlated R12/F12 methods for electronic structure

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Explicitly correlated composite thermochemistry of transition metal species.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Explicitly Correlated Methods within the ccCA Methodology

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

W4 theory for computational thermochemistry: In pursuit of confident sub-kJ/mol predictions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Basis set convergence of post-CCSD contributions to molecular atomization energies

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Density functional theory studies of Au(n)+ (CH(3)OH)m (n = 3, 5, m = 1-5) complexes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

A Practical Guide to Reliable First Principles Computational Thermochemistry Predictions Across the Periodic Table

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Hartree-Fock exchange fitting basis sets for H to Rn.

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Accurate calculations of intermolecular interaction energies using explicitly correlated wave functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

Heats of formation of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Probing the limits of W1 and W2 theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2014.985755