Correlation consistent basis sets for lanthanides: The atoms La–Lu

Lu, Qing; Peterson, Kirk A.

doi:10.1063/1.4959280

Title: Correlation consistent basis sets for lanthanides: The atoms La–Lu

Authors:

^[1];

^[1]

Department of Chemistry, Washington State University, Pullman, Washington 99164-4630, USA

Publication Date:: Sun Aug 07 00:00:00 EDT 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1281332

Grant/Contract Number:: FG02-12ER16329; SC0008501

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Chemical Physics

Additional Journal Information:: Journal Name: Journal of Chemical Physics Journal Volume: 145 Journal Issue: 5; Journal ID: ISSN 0021-9606

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

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                    Lu, Qing, and Peterson, Kirk A. Correlation consistent basis sets for lanthanides: The atoms La–Lu.  United States: N. p., 2016. 
Web.  doi:10.1063/1.4959280.

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                    Lu, Qing, & Peterson, Kirk A. Correlation consistent basis sets for lanthanides: The atoms La–Lu.  United States.  https://doi.org/10.1063/1.4959280

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                    Lu, Qing, and Peterson, Kirk A. Sun .  
"Correlation consistent basis sets for lanthanides: The atoms La–Lu".  United States.  https://doi.org/10.1063/1.4959280.

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@article{osti_1281332,

  title        = {Correlation consistent basis sets for lanthanides: The atoms La–Lu},

  author       = {Lu, Qing and Peterson, Kirk A.},

  abstractNote = {},

  doi          = {10.1063/1.4959280},

  journal      = {Journal of Chemical Physics},

  number       = 5,

  volume       = 145,

  place        = {United States},

  year         = {Sun Aug 07 00:00:00 EDT 2016},

  month        = {Sun Aug 07 00:00:00 EDT 2016}

}

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Works referenced in this record:

Electronic structure of lanthanide dimers
journal, July 2003

Cao, Xiaoyan; Dolg, Michael
Molecular Physics, Vol. 101, Issue 13
DOI: 10.1080/0026897031000109275

Molpro: a general-purpose quantum chemistry program package: Molpro
journal, July 2011

Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
DOI: 10.1002/wcms.82

Coupled cluster theory for high spin, open shell reference wave functions
journal, October 1993

Knowles, Peter J.; Hampel, Claudia; Werner, Hans‐Joachim
The Journal of Chemical Physics, Vol. 99, Issue 7
DOI: 10.1063/1.465990

The Thermodynamic Properties of the f-Elements and Their Compounds. I. The Lanthanide and Actinide Metals
journal, December 2010

Konings, Rudy J. M.; Beneš, Ondrej
Journal of Physical and Chemical Reference Data, Vol. 39, Issue 4
DOI: 10.1063/1.3474238

Ab Initio Study on Spectroscopic Properties of GdF ₃ and GdCl ₃
journal, June 2004

Lanza, Giuseppe; Minichino, Camilla
The Journal of Physical Chemistry A, Vol. 108, Issue 22
DOI: 10.1021/jp049734e

Ab initio total atomization energies of small molecules — towards the basis set limit
journal, September 1996

Martin, Jan M. L.
Chemical Physics Letters, Vol. 259, Issue 5-6
DOI: 10.1016/0009-2614(96)00898-6

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Dunning, Thom H.
The Journal of Chemical Physics, Vol. 90, Issue 2
DOI: 10.1063/1.456153

Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q)
journal, June 2012

Sekiya, Masahiro; Noro, Takeshi; Koga, Toshikatsu
Theoretical Chemistry Accounts, Vol. 131, Issue 7
DOI: 10.1007/s00214-012-1247-2

Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974

Douglas, Marvin; Kroll, Norman M.
Annals of Physics, Vol. 82, Issue 1
DOI: 10.1016/0003-4916(74)90333-9

Explicitly correlated composite thermochemistry of transition metal species
journal, September 2013

Bross, David H.; Hill, J. Grant; Werner, H. -J.
The Journal of Chemical Physics, Vol. 139, Issue 9
DOI: 10.1063/1.4818725

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

Kendall, Rick A.; Dunning, Thom H.; Harrison, Robert J.
The Journal of Chemical Physics, Vol. 96, Issue 9
DOI: 10.1063/1.462569

A Road Map for the Calculation of Molecular Binding Energies
journal, October 2000

Dunning, Thom H.
The Journal of Physical Chemistry A, Vol. 104, Issue 40
DOI: 10.1021/jp001507z

An efficient internally contracted multiconfiguration–reference configuration interaction method
journal, November 1988

Werner, Hans‐Joachim; Knowles, Peter J.
The Journal of Chemical Physics, Vol. 89, Issue 9
DOI: 10.1063/1.455556

A fifth-order perturbation comparison of electron correlation theories
journal, May 1989

Raghavachari, Krishnan; Trucks, Gary W.; Pople, John A.
Chemical Physics Letters, Vol. 157, Issue 6
DOI: 10.1016/S0009-2614(89)87395-6

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
journal, February 2007

Iliaš, Miroslav; Saue, Trond
The Journal of Chemical Physics, Vol. 126, Issue 6
DOI: 10.1063/1.2436882

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
journal, December 2005

Karton, Amir; Martin, Jan M. L.
Theoretical Chemistry Accounts, Vol. 115, Issue 4
DOI: 10.1007/s00214-005-0028-6

The generalized active space concept in multiconfigurational self-consistent field methods
journal, July 2011

Ma, Dongxia; Li Manni, Giovanni; Gagliardi, Laura
The Journal of Chemical Physics, Vol. 135, Issue 4
DOI: 10.1063/1.3611401

A mean-field spin-orbit method applicable to correlated wavefunctions
journal, March 1996

Heß, Bernd A.; Marian, Christel M.; Wahlgren, Ulf
Chemical Physics Letters, Vol. 251, Issue 5-6
DOI: 10.1016/0009-2614(96)00119-4

Segmented Contracted Douglas–Kroll–Hess Adapted Basis Sets for Lanthanides
journal, August 2011

Dolg, Michael
Journal of Chemical Theory and Computation, Vol. 7, Issue 10
DOI: 10.1021/ct200504u

Comment on “A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods”
journal, September 1999

Hargittai, Magdolna
The Journal of Physical Chemistry A, Vol. 103, Issue 37
DOI: 10.1021/jp984731l

Spectroscopy of mass-selected gadolinium dimers in argon matrices
journal, June 2000

Chen, Xiaoyu; Fang, Li; Shen, Xiaole
The Journal of Chemical Physics, Vol. 112, Issue 22
DOI: 10.1063/1.481616

Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd)
journal, January 2000

Dolg, M.; Liu, W.; Kalvoda, S.
International Journal of Quantum Chemistry, Vol. 76, Issue 3
DOI: 10.1002/(SICI)1097-461X(2000)76:3<359::AID-QUA5>3.0.CO;2-E

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF ₃
journal, November 2008

Roos, Björn O.; Lindh, Roland; Malmqvist, Per-Åke
The Journal of Physical Chemistry A, Vol. 112, Issue 45
DOI: 10.1021/jp803213j

Bond energies of ThO ⁺ and ThC ⁺ : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O ₂ and CO
journal, May 2016

Cox, Richard M.; Citir, Murat; Armentrout, P. B.
The Journal of Chemical Physics, Vol. 144, Issue 18
DOI: 10.1063/1.4948812

All-Electron Scalar Relativistic Basis Sets for the Lanthanides
journal, August 2009

Pantazis, Dimitrios A.; Neese, Frank
Journal of Chemical Theory and Computation, Vol. 5, Issue 9
DOI: 10.1021/ct900090f

An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
journal, April 1988

Knowles, Peter J.; Werner, Hans-Joachim
Chemical Physics Letters, Vol. 145, Issue 6
DOI: 10.1016/0009-2614(88)87412-8

Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation
journal, September 2001

Tsuchiya, Takashi; Abe, Minori; Nakajima, Takahito
The Journal of Chemical Physics, Vol. 115, Issue 10
DOI: 10.1063/1.1390515

Laser Spectroscopy of Gadolinium Monofluoride: Ligand Field Assignments of States in the 0–3 eV Range
journal, March 1996

Kaledin, Leonid A.; Bloch, Jonathan C.; McCarthy, Michael C.
Journal of Molecular Spectroscopy, Vol. 176, Issue 1
DOI: 10.1006/jmsp.1996.0072

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu
journal, January 2010

Gomes, André S. P.; Dyall, Kenneth G.; Visscher, Lucas
Theoretical Chemistry Accounts, Vol. 127, Issue 4
DOI: 10.1007/s00214-009-0725-7

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
journal, July 2011

Feller, David; Peterson, Kirk A.; Grant Hill, J.
The Journal of Chemical Physics, Vol. 135, Issue 4
DOI: 10.1063/1.3613639

Mass spectrometric studies at high temperatures—XIII
journal, January 1967

Zmbov, K. F.; Margrave, J. L.
Journal of Inorganic and Nuclear Chemistry, Vol. 29, Issue 1
DOI: 10.1016/0022-1902(67)80144-1

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
journal, January 2012

Peterson, Kirk A.; Feller, David; Dixon, David A.
Theoretical Chemistry Accounts, Vol. 131, Issue 1
DOI: 10.1007/s00214-011-1079-5

Case for covalent bonding in lanthanide trihalides
journal, January 1975

Myers, Clifford E.
Inorganic Chemistry, Vol. 14, Issue 1
DOI: 10.1021/ic50143a044

Basis set limit extrapolation of ACPF and CCSD(T) results for the third and fourth lanthanide ionization potentials
journal, December 2001

Cao, Xiaoyan; Dolg, Michael
Chemical Physics Letters, Vol. 349, Issue 5-6
DOI: 10.1016/S0009-2614(01)01211-8

Dissoziationsenergien von homonuklearen, zweiatomigen Molek�len der Seltenen Erden
journal, January 1972

Kant, A.; Lin, S. S.
Monatshefte f�r Chemie, Vol. 103, Issue 3
DOI: 10.1007/BF00905435

Composite thermochemistry of gas phase U(VI)-containing molecules
journal, December 2014

Bross, David H.; Peterson, Kirk A.
The Journal of Chemical Physics, Vol. 141, Issue 24
DOI: 10.1063/1.4904721

Gas Phase Properties of MX ₂ and MX ₄ (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium
journal, May 2015

Thanthiriwatte, K. Sahan; Vasiliu, Monica; Battey, Samuel R.
The Journal of Physical Chemistry A, Vol. 119, Issue 22
DOI: 10.1021/acs.jpca.5b02544

Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
journal, December 2013

Bross, David H.; Peterson, Kirk A.
Theoretical Chemistry Accounts, Vol. 133, Issue 2
DOI: 10.1007/s00214-013-1434-9

Correlation consistent basis sets for actinides. I. The Th and U atoms
journal, February 2015

Peterson, Kirk A.
The Journal of Chemical Physics, Vol. 142, Issue 7
DOI: 10.1063/1.4907596

Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
journal, January 2004

Reiher, Markus; Wolf, Alexander
The Journal of Chemical Physics, Vol. 121, Issue 22
DOI: 10.1063/1.1818681

The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
journal, October 1996

van Lenthe, E.; Snijders, J. G.; Baerends, E. J.
The Journal of Chemical Physics, Vol. 105, Issue 15
DOI: 10.1063/1.472460

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
journal, December 2002

Peterson, Kirk A.; Dunning, Thom H.
The Journal of Chemical Physics, Vol. 117, Issue 23
DOI: 10.1063/1.1520138

The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3
journal, January 1991

Scuseria, Gustavo E.
Chemical Physics Letters, Vol. 176, Issue 1
DOI: 10.1016/0009-2614(91)90005-T

Molecular Structure of Metal Halides
journal, June 2000

Hargittai, Magdolna
Chemical Reviews, Vol. 100, Issue 6
DOI: 10.1021/cr970115u

Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations
journal, March 2003

Pyykk , Pekka; Zhao, Li-Bo
Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 36, Issue 8
DOI: 10.1088/0953-4075/36/8/302

Reliable Potential Energy Surfaces for the Reactions of H ₂ O with ThO ₂ , PaO ₂ ⁺ , UO ₂ ²⁺ , and UO ₂ ⁺
journal, November 2015

Vasiliu, Monica; Peterson, Kirk A.; Gibson, John K.
The Journal of Physical Chemistry A, Vol. 119, Issue 46
DOI: 10.1021/acs.jpca.5b08618

Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and Cl
journal, November 2015

Bross, David H.; Peterson, Kirk A.
The Journal of Chemical Physics, Vol. 143, Issue 18
DOI: 10.1063/1.4935492

The generalized Douglas–Kroll transformation
journal, November 2002

Wolf, Alexander; Reiher, Markus; Hess, Bernd Artur
The Journal of Chemical Physics, Vol. 117, Issue 20
DOI: 10.1063/1.1515314

Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium
journal, March 2014

Weigand, Anna; Cao, Xiaoyan; Hangele, Tim
The Journal of Physical Chemistry A, Vol. 118, Issue 13
DOI: 10.1021/jp500215z

Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
journal, January 2001

de Jong, W. A.; Harrison, R. J.; Dixon, D. A.
The Journal of Chemical Physics, Vol. 114, Issue 1
DOI: 10.1063/1.1329891

Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
journal, June 1993

Watts, John D.; Gauss, Jürgen; Bartlett, Rodney J.
The Journal of Chemical Physics, Vol. 98, Issue 11
DOI: 10.1063/1.464480

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Boys, S.F.; Bernardi, F.
Molecular Physics, Vol. 19, Issue 4, p. 553-566
DOI: 10.1080/00268977000101561

Gd ₂ : The highest spin diatomic molecule?
journal, March 1994

Van Zee, R. J.; Li, S.; Weltner, W.
The Journal of Chemical Physics, Vol. 100, Issue 5
DOI: 10.1063/1.466335

Formulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples
journal, November 1996

Visscher, Lucas; Lee, Timothy J.; Dyall, Kenneth G.
The Journal of Chemical Physics, Vol. 105, Issue 19
DOI: 10.1063/1.472655

Theoretical prediction of the second to fourth actinide ionization potentials
journal, April 2003

Cao, Xiaoyan; Dolg, Michael
Molecular Physics, Vol. 101, Issue 7
DOI: 10.1080/0026897021000046807

Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu)
journal, November 2015

Peterson, Charles; Penchoff, Deborah A.; Wilson, Angela K.
The Journal of Chemical Physics, Vol. 143, Issue 19
DOI: 10.1063/1.4935809

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
journal, November 2008

Feller, David; Peterson, Kirk A.; Dixon, David A.
The Journal of Chemical Physics, Vol. 129, Issue 20
DOI: 10.1063/1.3008061

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Correlation consistent basis sets for lanthanides: The atoms La–Lu

Journal Article Lu, Qing ; Peterson, Kirk A., E-mail: kipeters@wsu.edu - Journal of Chemical Physics

Using the 3rd-order Douglas-Kroll-Hess (DKH3) Hamiltonian, all-electron correlation consistent basis sets of double-, triple-, and quadruple-zeta quality have been developed for the lanthanide elements La through Lu. Basis sets designed for the recovery of valence correlation (defined here as 4f5s5p5d6s), cc-pVnZ-DK3, and outer-core correlation (valence + 4s4p4d), cc-pwCVnZ-DK3, are reported (n = D, T, and Q). Systematic convergence of both Hartree-Fock and correlation energies towards their respective complete basis set (CBS) limits are observed. Benchmark calculations of the first three ionization potentials (IPs) of La through Lu are reported at the DKH3 coupled cluster singles and doubles with perturbative triples,more »« less
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New correlation consistent basis sets optimized using the all-electron third-order Douglas-Kroll-Hess (DKH3) scalar relativistic Hamiltonian are reported for the actinide elements Ac and Np through Lr. These complete the series of sets reported previously for Th–U [K. A. Peterson, J. Chem. Phys. 142, 074105 (2015); M. Vasiliu et al., J. Phys. Chem. A 119, 11422 (2015)]. The new sets range in size from double- to quadruple-zeta and encompass both those optimized for valence (6s6p5f7s6d) and outer-core electron correlations (valence + 5s5p5d). The final sets have been contracted for both the DKH3 and eXact 2-component (X2C) Hamiltonians, yielding cc-pVnZ-DK3/cc-pVnZ-X2C sets for valence correlation and cc-pwCVnZ-DK3/cc-pwCVnZ-X2C sets for outer-core correlation (n = D, T, Q in each case). In order to test the effectiveness of the new basis sets, both atomic and molecular benchmark calculations have been carried out. In the first case, the first three atomic ionization potentials (IPs) of all the actinide elements Ac–Lr have been calculated using the Feller-Peterson-Dixon (FPD) composite approach, primarily with the multireference configuration interaction (MRCI) method. Excellent convergence towards the respective complete basis set (CBS) limits is achieved with the new sets, leading to good agreement with experiment, where these exist, after accurately accounting for spin-orbit effects using the 4-component Dirac-Hartree-Fock method. For a molecular test, the IP and atomization energy (AE) of PuO₂ have been calculated also using the FPD method but using a coupled cluster approach with spin-orbit coupling accounted for using the 4-component MRCI. The present calculations yield an IP₀ for PuO₂ of 159.8 kcal/mol, which is in excellent agreement with the experimental electron transfer bracketing value of 162 ± 3 kcal/mol. Likewise, the calculated 0 K AE of 305.6 kcal/mol is in very good agreement with the currently accepted experimental value of 303.1 ± 5 kcal/mol. The ground state of PuO₂ is predicted to be the ⁵Σmore » $$+\atop{0g}$$ state.« less
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Correlation consistent basis sets for accurately describing core-core and core-valence correlation effects in atoms and molecules have been developed for the second row atoms Al - Ar. Two different optimization strategies were investigated, which led to two families of core-valence basis sets when the optimized functions were added to the standard correlation consistent basis sets (cc-pVnZ). In the first case, the exponents of the augmenting primitive Gaussian functions were optimized with respect to the difference between all-electron and valence-electron correlated calculations, i.e., for the core-core plus core-valence correlation energy. This yielded the cc-pCVnZ family of basis sets, which are analogousmore »« less
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Title: Correlation consistent basis sets for lanthanides: The atoms La–Lu

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Molpro: a general-purpose quantum chemistry program package: Molpro
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Coupled cluster theory for high spin, open shell reference wave functions
journal, October 1993

The Thermodynamic Properties of the f-Elements and Their Compounds. I. The Lanthanide and Actinide Metals
journal, December 2010

Ab Initio Study on Spectroscopic Properties of GdF ₃ and GdCl ₃
journal, June 2004

Ab initio total atomization energies of small molecules — towards the basis set limit
journal, September 1996

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
journal, January 1989

Relativistic segmented contraction basis sets with core-valence correlation effects for atoms 57La through 71Lu: Sapporo-DK-nZP sets (n = D, T, Q)
journal, June 2012

Quantum electrodynamical corrections to the fine structure of helium
journal, January 1974

Explicitly correlated composite thermochemistry of transition metal species
journal, September 2013

Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
journal, May 1992

A Road Map for the Calculation of Molecular Binding Energies
journal, October 2000

An efficient internally contracted multiconfiguration–reference configuration interaction method
journal, November 1988

A fifth-order perturbation comparison of electron correlation theories
journal, May 1989

An infinite-order two-component relativistic Hamiltonian by a simple one-step transformation
journal, February 2007

Comment on: “Estimating the Hartree–Fock limit from finite basis set calculations” [Jensen F (2005) Theor Chem Acc 113:267]
journal, December 2005

The generalized active space concept in multiconfigurational self-consistent field methods
journal, July 2011

A mean-field spin-orbit method applicable to correlated wavefunctions
journal, March 1996

Segmented Contracted Douglas–Kroll–Hess Adapted Basis Sets for Lanthanides
journal, August 2011

Comment on “A Theoretical Study of Bonding in Lanthanide Trihalides by Density Functional Methods”
journal, September 1999

Spectroscopy of mass-selected gadolinium dimers in argon matrices
journal, June 2000

Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high-spin multiplicities: Gadolinium diatomics GdX (X=H, N, O, F, P, S, Cl, Gd)
journal, January 2000

New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF ₃
journal, November 2008

Bond energies of ThO ⁺ and ThC ⁺ : A guided ion beam and quantum chemical investigation of the reactions of thorium cation with O ₂ and CO
journal, May 2016

All-Electron Scalar Relativistic Basis Sets for the Lanthanides
journal, August 2009

An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
journal, April 1988

Accurate relativistic Gaussian basis sets for H through Lr determined by atomic self-consistent field calculations with the third-order Douglas–Kroll approximation
journal, September 2001

Laser Spectroscopy of Gadolinium Monofluoride: Ligand Field Assignments of States in the 0–3 eV Range
journal, March 1996

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu
journal, January 2010

On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
journal, July 2011

Mass spectrometric studies at high temperatures—XIII
journal, January 1967

Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges
journal, January 2012

Case for covalent bonding in lanthanide trihalides
journal, January 1975

Basis set limit extrapolation of ACPF and CCSD(T) results for the third and fourth lanthanide ionization potentials
journal, December 2001

Dissoziationsenergien von homonuklearen, zweiatomigen Molek�len der Seltenen Erden
journal, January 1972

Composite thermochemistry of gas phase U(VI)-containing molecules
journal, December 2014

Gas Phase Properties of MX ₂ and MX ₄ (X = F, Cl) for M = Group 4, Group 14, Cerium, and Thorium
journal, May 2015

Correlation consistent, Douglas–Kroll–Hess relativistic basis sets for the 5p and 6p elements
journal, December 2013

Correlation consistent basis sets for actinides. I. The Th and U atoms
journal, February 2015

Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
journal, January 2004

The zero‐order regular approximation for relativistic effects: The effect of spin–orbit coupling in closed shell molecules
journal, October 1996

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
journal, December 2002

The open-shell restricted Hartree—Fock singles and doubles coupled-cluster method including triple excitations CCSD (T): application to C+3
journal, January 1991

Molecular Structure of Metal Halides
journal, June 2000

Search for effective local model potentials for simulation of quantum electrodynamic effects in relativistic calculations
journal, March 2003

Reliable Potential Energy Surfaces for the Reactions of H ₂ O with ThO ₂ , PaO ₂ ⁺ , UO ₂ ²⁺ , and UO ₂ ⁺
journal, November 2015

Theoretical spectroscopy study of the low-lying electronic states of UX and UX+, X = F and Cl
journal, November 2015

The generalized Douglas–Kroll transformation
journal, November 2002

Relativistic Small-Core Pseudopotentials for Actinium, Thorium, and Protactinium
journal, March 2014

Parallel Douglas–Kroll energy and gradients in NWChem: Estimating scalar relativistic effects using Douglas–Kroll contracted basis sets
journal, January 2001

Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients
journal, June 1993

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors
journal, October 1970

Gd ₂ : The highest spin diatomic molecule?
journal, March 1994

Formulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples
journal, November 1996

Theoretical prediction of the second to fourth actinide ionization potentials
journal, April 2003

Ab initio approaches for the determination of heavy element energetics: Ionization energies of trivalent lanthanides (Ln = La-Eu)
journal, November 2015

A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
journal, November 2008