Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants

Jürgen Gauss; John F. Stanton

doi:10.1063/1.471005

Perturbative treatment of triple excitations in coupled‐cluster calculations of nuclear magnetic shielding constants

The Journal of Chemical Physics ◽

10.1063/1.471005 ◽

1996 ◽

Vol 104 (7) ◽

pp. 2574-2583 ◽

Cited By ~ 279

Author(s):

Jürgen Gauss ◽

John F. Stanton

Keyword(s):

Coupled Cluster ◽

Magnetic Shielding ◽

Cluster Calculations ◽

Shielding Constants ◽

Coupled Cluster Calculations ◽

Perturbative Treatment ◽

Nuclear Magnetic

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Coupled‐cluster calculations of nuclear magnetic resonance chemical shifts

The Journal of Chemical Physics ◽

10.1063/1.470240 ◽

1995 ◽

Vol 103 (9) ◽

pp. 3561-3577 ◽

Cited By ~ 192

Author(s):

Jürgen Gauss ◽

John F. Stanton

Keyword(s):

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Chemical Shifts ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations ◽

Nuclear Magnetic

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Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.4773016 ◽

2013 ◽

Vol 138 (2) ◽

pp. 024111 ◽

Cited By ~ 98

Author(s):

Andrew M. Teale ◽

Ola B. Lutnæs ◽

Trygve Helgaker ◽

David J. Tozer ◽

Jürgen Gauss

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Spin Rotation ◽

Coupled Cluster ◽

Functional Theory ◽

Cluster Calculations ◽

Shielding Constants ◽

Coupled Cluster Calculations

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Perturbative treatment of scalar-relativistic effects in coupled-cluster calculations of equilibrium geometries and harmonic vibrational frequencies using analytic second-derivative techniques

The Journal of Chemical Physics ◽

10.1063/1.2751161 ◽

2007 ◽

Vol 127 (4) ◽

pp. 044106 ◽

Cited By ~ 24

Author(s):

Christine Michauk ◽

Jürgen Gauss

Keyword(s):

Relativistic Effects ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Second Derivative ◽

Cluster Calculations ◽

Equilibrium Geometries ◽

Coupled Cluster Calculations ◽

Perturbative Treatment

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Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory

The Journal of Chemical Physics ◽

10.1063/1.2721536 ◽

2007 ◽

Vol 126 (15) ◽

pp. 154111 ◽

Cited By ~ 25

Author(s):

Andrea Ligabue ◽

Stephan P. A. Sauer ◽

Paolo Lazzeretti

Keyword(s):

Current Density ◽

Density Functional ◽

Coupled Cluster ◽

Magnetic Shielding ◽

Continuous Transformation ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Gauge Invariant ◽

Shielding Constants ◽

Nuclear Magnetic

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Gauge‐invariant calculation of nuclear magnetic shielding constants at the coupled–cluster singles and doubles level

The Journal of Chemical Physics ◽

10.1063/1.469397 ◽

1995 ◽

Vol 102 (1) ◽

pp. 251-253 ◽

Cited By ~ 156

Author(s):

Jürgen Gauss ◽

John F. Stanton

Keyword(s):

Coupled Cluster ◽

Magnetic Shielding ◽

Gauge Invariant ◽

Shielding Constants ◽

Nuclear Magnetic

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Analytic second derivatives for the full coupled-cluster singles, doubles, and triples model: Nuclear magnetic shielding constants for BH, HF, CO, N[sub 2], N[sub 2]O, and O[sub 3]

The Journal of Chemical Physics ◽

10.1063/1.1462612 ◽

2002 ◽

Vol 116 (12) ◽

pp. 4773 ◽

Cited By ~ 78

Author(s):

Jürgen Gauss

Keyword(s):

Coupled Cluster ◽

Magnetic Shielding ◽

Second Derivatives ◽

Shielding Constants ◽

Nuclear Magnetic

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Explicitly correlated coupled cluster calculations of the dissociation energies and barriers to concerted hydrogen exchange of (HF)n oligomers (n = 2,3,4,5)

Molecular Physics ◽

10.1080/00268979809482299 ◽

1998 ◽

Vol 94 (1) ◽

pp. 105-119 ◽

Cited By ~ 2

Author(s):

WIM KLOPPER ◽

MARTIN QUACK ◽

MARTIN SUHM

Keyword(s):

Hydrogen Exchange ◽

Coupled Cluster ◽

Dissociation Energies ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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Accelerating coupled cluster calculations with nonlinear dynamics and supervised machine learning

The Journal of Chemical Physics ◽

10.1063/5.0037090 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044110

Author(s):

Valay Agarawal ◽

Samrendra Roy ◽

Anish Chakraborty ◽

Rahul Maitra

Keyword(s):

Nonlinear Dynamics ◽

Machine Learning ◽

Supervised Machine Learning ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations

Physical Review A ◽

10.1103/physreva.72.052506 ◽

2005 ◽

Vol 72 (5) ◽

Cited By ~ 27

Author(s):

Timo Fleig

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Spin Orbit ◽

Group 13 ◽

Cluster Calculations ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Coupled Cluster Calculations

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On the convergence ofMBPT andCC nuclear magnetic shielding constants ofBH toward the fullCI limit

International Journal of Quantum Chemistry ◽

10.1002/qua.560560847 ◽

1995 ◽

Vol 56 (S29) ◽

pp. 437-442 ◽

Cited By ~ 21

Author(s):

J�rgen Gauss ◽

Kenneth Ruud

Keyword(s):

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

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