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Journal Articles

The nature of the chemical bond

Thom H. Dunning, Jr., Mark S. Gordon, Sotiris S. Xantheas

J. Chem. Phys. 158, 130401 (2023)

https://doi.org/10.1063/5.0148500

Published: April 2023

View article titled, The nature of the chemical bond

Journal Articles

Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a⁴ Σ ⁻ states of CH and CF

Thom H. Dunning, Jr., Lu T. Xu

J. Chem. Phys. 157, 084124 (2022)

https://doi.org/10.1063/5.0104693

Published: August 2022

View article titled, Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a4 Σ − states of CH and CF

Journal Articles

Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)

Lu T. Xu, Thom H. Dunning, Jr.

J. Chem. Phys. 157, 014107 (2022)

https://doi.org/10.1063/5.0093414

Published: July 2022

View article titled, Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)

Journal Articles

A cautionary tale: Problems in the valence-CASSCF description of the ground state (X¹Σ⁺) of BF

Lu T. Xu, Thom H. Dunning, Jr.

J. Chem. Phys. 153, 114113 (2020)

https://doi.org/10.1063/5.0024134

Published: September 2020

View article titled, A cautionary tale: Problems in the valence-CASSCF description of the ground state (X1Σ+) of BF

Journal Articles

The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be₂

Lu. T. Xu, Thom H. Dunning, Jr.

J. Chem. Phys. 152, 214111 (2020)

https://doi.org/10.1063/5.0010068

Published: June 2020

View article titled, The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be2

Journal Articles

Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride

Thom H. Dunning, Jr., Lu T. Xu, Tyler Y. Takeshita

J. Chem. Phys. 142, 034113 (2015)

https://doi.org/10.1063/1.4905271

Published: January 2015

View article titled, Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride

Includes: Supplementary data

Journal Articles

Fundamental aspects of recoupled pair bonds. II. Recoupled pair bond dyads in carbon and sulfur difluoride

Thom H. Dunning, Jr., Tyler Y. Takeshita, Lu T. Xu

J. Chem. Phys. 142, 034114 (2015)

https://doi.org/10.1063/1.4905272

Published: January 2015

View article titled, Fundamental aspects of recoupled pair bonds. II. Recoupled pair bond dyads in carbon and sulfur difluoride

Journal Articles

The electronic structure of the two lowest states of CuC

Apostolos Kalemos, Thom H. Dunning, Jr., Aristides Mavridis

J. Chem. Phys. 129, 174306 (2008)

https://doi.org/10.1063/1.3005651

Published: November 2008

View article titled, The electronic structure of the two lowest states of CuC

Journal Articles

Ab initio study of the electronic structure of manganese carbide

Apostolos Kalemos, Thom H. Dunning, Jr., Aristides Mavridis

J. Chem. Phys. 124, 154308 (2006)

https://doi.org/10.1063/1.2181972

Published: April 2006

View article titled, Ab initio study of the electronic structure of manganese carbide

Journal Articles

First principles investigation of chromium carbide, CrC

Apostolos Kalemos, Thom H. Dunning, Jr., Aristides Mavridis

J. Chem. Phys. 123, 014302 (2005)

https://doi.org/10.1063/1.1926247

Published: July 2005

View article titled, First principles investigation of chromium carbide, CrC

Journal Articles

The electronic structure of vanadium carbide, VC

Apostolos Kalemos, Thom H. Dunning, Jr., Aristides Mavridis

J. Chem. Phys. 123, 014301 (2005)

https://doi.org/10.1063/1.1926228

Published: July 2005

View article titled, The electronic structure of vanadium carbide, VC

Journal Articles

On symmetry breaking in BNB: Real or artifactual?

Apostolos Kalemos, Thom H. Dunning, Jr., Aristides Mavridis

J. Chem. Phys. 120, 1813–1819 (2004)

https://doi.org/10.1063/1.1635797

Published: January 2004

View article titled, On symmetry breaking in BNB: Real or artifactual?

Journal Articles

SO 2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics

Angela K. Wilson, Thom H. Dunning, Jr.

J. Chem. Phys. 119, 11712–11714 (2003)

https://doi.org/10.1063/1.1624591

Published: December 2003

View article titled, SO 2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics

Journal Articles

Electronic structure of linear TiCH

Apostolos Kalemos, Thom H. Dunning, Jr., James F. Harrison, Aristides Mavridis

J. Chem. Phys. 119, 3745–3750 (2003)

https://doi.org/10.1063/1.1584425

Published: August 2003

View article titled, Electronic structure of linear TiCH

Journal Articles

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

Kirk A. Peterson, Thom H. Dunning, Jr.

J. Chem. Phys. 117, 10548–10560 (2002)

https://doi.org/10.1063/1.1520138

Published: December 2002

View article titled, Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

Includes: Supplementary data

Journal Articles

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

Thom H. Dunning, Jr., Kirk A. Peterson, Angela K. Wilson

J. Chem. Phys. 114, 9244–9253 (2001)

https://doi.org/10.1063/1.1367373

Published: June 2001

View article titled, Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

Journal Articles

Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules

Thom H. Dunning, Jr., Kirk A. Peterson

J. Chem. Phys. 113, 7799–7808 (2000)

https://doi.org/10.1063/1.1316041

Published: November 2000

View article titled, Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules

Journal Articles

A new ab initio potential energy curve for the helium dimer

Tanja van Mourik, Thom H. Dunning, Jr.

J. Chem. Phys. 111, 9248–9258 (1999)

https://doi.org/10.1063/1.479839

Published: November 1999

View article titled, A new ab initio potential energy curve for the helium dimer

Journal Articles

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

Angela K. Wilson, David E. Woon, Kirk A. Peterson, Thom H. Dunning, Jr.

J. Chem. Phys. 110, 7667–7676 (1999)

https://doi.org/10.1063/1.478678

Published: April 1999

View article titled, Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

Journal Articles

Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H 2 and Ar–HCl

David E. Woon, Kirk A. Peterson, Thom H. Dunning, Jr.

J. Chem. Phys. 109, 2233–2241 (1998)

https://doi.org/10.1063/1.476510

Published: August 1998

View article titled, Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H 2 and Ar–HCl

NARROW

Topics

The nature of the chemical bond

Dynamical electron correlation and the chemical bond. II. Recoupled pair bonds in the a⁴ Σ ⁻ states of CH and CF

Dynamical electron correlation and the chemical bond. I. Covalent bonds in AH and AF (A = B–F)

A cautionary tale: Problems in the valence-CASSCF description of the ground state (X¹Σ⁺) of BF

The nature of the chemical bond and the role of non-dynamical and dynamical correlation in Be₂

Fundamental aspects of recoupled pair bonds. I. Recoupled pair bonds in carbon and sulfur monofluoride

Fundamental aspects of recoupled pair bonds. II. Recoupled pair bond dyads in carbon and sulfur difluoride

The electronic structure of the two lowest states of CuC

Ab initio study of the electronic structure of manganese carbide

First principles investigation of chromium carbide, CrC

The electronic structure of vanadium carbide, VC

On symmetry breaking in BNB: Real or artifactual?

SO 2 revisited: Impact of tight d augmented correlation consistent basis sets on structure and energetics

Electronic structure of linear TiCH

Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited

Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited

Approximating the basis set dependence of coupled cluster calculations: Evaluation of perturbation theory approximations for stable molecules

A new ab initio potential energy curve for the helium dimer

Gaussian basis sets for use in correlated molecular calculations. IX. The atoms gallium through krypton

Benchmark calculations with correlated molecular wave functions. IX. The weakly bound complexes Ar–H 2 and Ar–HCl

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