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Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-11, Vol.113 (45), p.12638-12644

Dyall, Kenneth G

2009

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Communication: Spectral representation of the Lamb shift for atomic and molecular calculations

The Journal of chemical physics, 2013-07, Vol.139 (2), p.021103-021103

Dyall, Kenneth G

2013

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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar

Theoretical chemistry accounts, 2016-05, Vol.135 (5), Article 128

Dyall, Kenneth G.

2016

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Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations

Physical chemistry chemical physics : PCCP, 2021-10, Vol.23 (39), p.2233-22343

2021

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Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements

Theoretical chemistry accounts, 2006-05, Vol.115 (5), p.441-447

Dyall, Kenneth G.

2006

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Core correlating basis functions for elements 31–118

Theoretical chemistry accounts, 2012-05, Vol.131 (5), Article 1217

Dyall, Kenneth G.

2012

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Scalar Breit interaction for molecular calculations

The Journal of chemical physics, 2023-05, Vol.158 (17)

2023

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Relativistic resolution-of-the-identity with Cholesky integral decomposition

The Journal of chemical physics, 2023-09, Vol.159 (11)

2023

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Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Journal of chemical theory and computation, 2023-01, Vol.19 (1), p.198-210

2023

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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf–Cn

Theoretical chemistry accounts, 2011-06, Vol.129 (3-5), p.603-613

Dyall, Kenneth G.

2011

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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd

Theoretical chemistry accounts, 2007-04, Vol.117 (4), p.483-489

Dyall, Kenneth G.

2007

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Semi-segmented contraction of generally contracted basis sets by property minimization

Theoretical chemistry accounts, 2016-10, Vol.135 (10), p.1-13, Article 237

Dyall, Kenneth G.

2016

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A systematic sequence of relativistic approximations

Journal of computational chemistry, 2002-06, Vol.23 (8), p.786-793

Dyall, Kenneth G.

2002

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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr

Theoretical chemistry accounts, 2007-04, Vol.117 (4), p.491-500

Dyall, Kenneth G.

2007

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Electron correlation within the relativistic no-pair approximation

The Journal of chemical physics, 2016-08, Vol.145 (7), p.074104-074104

2016

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Revised relativistic basis sets for the 5d elements Hf–Hg

Theoretical chemistry accounts, 2010-01, Vol.125 (1-2), p.97-100

2010

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

Theoretical chemistry accounts, 2010-11, Vol.127 (4), p.369-381

2010

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Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations

The Journal of chemical physics, 2001-11, Vol.115 (20), p.9136-9143

Dyall, Kenneth G.

2001

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Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation

The Journal of chemical physics, 1997-06, Vol.106 (23), p.9618-9626

Dyall, Kenneth G.

1997

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On convergence of the normalized elimination of the small component (NESC) method

Theoretical chemistry accounts, 2007-03, Vol.117 (3), p.333-338

2007

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Relativistic electric and magnetic property operators for two-component transformed Hamiltonians

International journal of quantum chemistry, 2000, Vol.78 (6), p.412-421

Dyall, Kenneth G.

2000

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An Exact Separation of the Spin-Free and Spin-Dependent Terms of the Dirac-Coulomb-Breit Hamiltonian

The Journal of chemical physics, 1994-02, Vol.100 (3), p.2118-2127

Dyall, Kenneth G.

1994

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Relativistic regular approximations revisited: An infinite-order relativistic approximation

The Journal of chemical physics, 1999-07, Vol.111 (4), p.1366-1372

1999

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Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 7p elements, with atomic and molecular applications

Theoretical chemistry accounts, 2012-03, Vol.131 (3), Article 1172

Dyall, Kenneth G.

2012

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Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples

The Journal of chemical physics, 1996-11, Vol.105 (19), p.8769-8776

1996

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Relativistic Double-Zeta, Triple-Zeta, and Quadruple-Zeta Basis Sets for the 4s, 5s, 6s, and 7s Elements

Communication: Spectral representation of the Lamb shift for atomic and molecular calculations

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the light elements H–Ar

Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations

Relativistic Quadruple-Zeta and Revised Triple-Zeta and Double-Zeta Basis Sets for the 4p, 5p, and 6p Elements

Core correlating basis functions for elements 31–118

Scalar Breit interaction for molecular calculations

Relativistic resolution-of-the-identity with Cholesky integral decomposition

Diffuse Basis Functions for Relativistic s and d Block Gaussian Basis Sets

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 6d elements Rf–Cn

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4d elements Y–Cd

Semi-segmented contraction of generally contracted basis sets by property minimization

A systematic sequence of relativistic approximations

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the actinides Ac–Lr

Electron correlation within the relativistic no-pair approximation

Revised relativistic basis sets for the 5d elements Hf–Hg

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

Interfacing relativistic and nonrelativistic methods. IV. One- and two-electron scalar approximations

Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation

On convergence of the normalized elimination of the small component (NESC) method

Relativistic electric and magnetic property operators for two-component transformed Hamiltonians

An Exact Separation of the Spin-Free and Spin-Dependent Terms of the Dirac-Coulomb-Breit Hamiltonian

Relativistic regular approximations revisited: An infinite-order relativistic approximation

Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 7p elements, with atomic and molecular applications

Formulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples

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