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Correlation consistent basis sets for actinides. I. The Th and U atoms

The Journal of chemical physics, 2015-02, Vol.142 (7), p.074105-074105

Peterson, Kirk A

2015

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Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

The Journal of chemical physics, 2017-12, Vol.147 (24), p.244106-244106

2017

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

The Journal of chemical physics, 2016-08, Vol.145 (5), p.054111-054111

2016

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Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

The Journal of chemical physics, 2017-08, Vol.147 (8), p.084108-084108

2017

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The Molpro quantum chemistry package

The Journal of chemical physics, 2020-04, Vol.152 (14), p.144107-144107

2020

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Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-01, Vol.125 (1), p.198-208

2021

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Optimized auxiliary basis sets for explicitly correlated methods

The Journal of chemical physics, 2008-11, Vol.129 (18), p.184108-184108-7

2008

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Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

The Journal of chemical physics, 2008-02, Vol.128 (8), p.084102-084102-12

2008

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Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt

The Journal of chemical physics, 2009-04, Vol.130 (16), p.164108-164108

2009

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Molecular core-valence correlation effects involving the post- d elements Ga-Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets

The Journal of chemical physics, 2010-11, Vol.133 (17), p.174116-174116-8

2010

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

The Journal of chemical physics, 2011-07, Vol.135 (4), p.044102-044102-18

2011

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Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd

The Journal of chemical physics, 2007-03, Vol.126 (12), p.124101-124101

2007

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Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

The Journal of chemical physics, 2005-08, Vol.123 (6), p.64107-64107

2005

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Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

Theoretical chemistry accounts, 2005-10, Vol.114 (4-5), p.283-296

2005

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

The Journal of chemical physics, 2008-11, Vol.129 (20), p.204105-204105

2008

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Correlation consistent basis sets for explicitly correlated wavefunctions: pseudopotential-based basis sets for the post-d main group elements Ga-Rn

The Journal of chemical physics, 2014-09, Vol.141 (9), p.094106-094106

2014

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Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

The Journal of chemical physics, 2006-08, Vol.125 (7), p.074110-074110

2006

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A Computational Assessment of Actinide Dioxide Cations AnO22+ for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]2

Inorganic chemistry, 2020-04, Vol.59 (7), p.4554-4566

2020

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Theoretical and Experimental Study of the Spectroscopy and Thermochemistry of UC+/0

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-12, Vol.126 (50), p.9392-9407

2022

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Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-05, Vol.123 (19), p.4201-4211

2019

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Theoretical spectroscopy study of the low-lying electronic states of UX and UX(+), X = F and Cl

The Journal of chemical physics, 2015-11, Vol.143 (18), p.184313-184313

2015

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Accurate Thermochemistry for Transition Metal Oxide Clusters

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-07, Vol.113 (27), p.7861-7877

2009

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Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4)

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-05, Vol.122 (17), p.4338-4349

2018

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Probing the limits of accuracy in electronic structure calculations:Is theory capable of results uniformly better than "chemical accuracy"?

The Journal of chemical physics, 2007-03, Vol.126 (11), p.114105-114105-13

2007

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Guided ion beam and theoretical studies of the bond energy of SmS

The Journal of chemical physics, 2017-12, Vol.147 (21), p.214307-214307

2017

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Correlation consistent basis sets for actinides. I. The Th and U atoms

Gaussian basis sets for use in correlated molecular calculations. XI. Pseudopotential-based and all-electron relativistic basis sets for alkali metal (K–Fr) and alkaline earth (Ca–Ra) elements

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

Correlation consistent basis sets for actinides. II. The atoms Ac and Np–Lr

The Molpro quantum chemistry package

Benchmarking Antioxidant-Related Properties for Gallic Acid through the Use of DFT, MP2, CCSD, and CCSD(T) Approaches

Optimized auxiliary basis sets for explicitly correlated methods

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B-Ne, and Al-Ar

Energy-consistent pseudopotentials and correlation consistent basis sets for the 5d elements Hf-Pt

Molecular core-valence correlation effects involving the post- d elements Ga-Rn: Benchmarks and new pseudopotential-based correlation consistent basis sets

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

Energy-consistent relativistic pseudopotentials and correlation consistent basis sets for the 4d elements Y-Pd

Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn

Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements

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

Correlation consistent basis sets for explicitly correlated wavefunctions: pseudopotential-based basis sets for the post-d main group elements Ga-Rn

Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms: Coupled cluster and multireference methods

A Computational Assessment of Actinide Dioxide Cations AnO22+ for An = U to Lr: The Limited Stability Range of the Hexavalent Actinyl Moiety, [O═An═O]2

Theoretical and Experimental Study of the Spectroscopy and Thermochemistry of UC+/0

Solid Oganesson via a Many-Body Interaction Expansion Based on Relativistic Coupled-Cluster Theory and from Plane-Wave Relativistic Density Functional Theory

Theoretical spectroscopy study of the low-lying electronic states of UX and UX(+), X = F and Cl

Accurate Thermochemistry for Transition Metal Oxide Clusters

Computational Study of Molecular Hydrogen Adsorption over Small (MO2) n Nanoclusters (M = Ti, Zr, Hf; n = 1 to 4)

Probing the limits of accuracy in electronic structure calculations:Is theory capable of results uniformly better than "chemical accuracy"?

Guided ion beam and theoretical studies of the bond energy of SmS

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