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]

Jürgen Gauss

doi:10.1063/1.1462612

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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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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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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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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Effect of perturbation of the atomic basis on nuclear magnetic shielding constants for small molecules

Theoretical and Experimental Chemistry ◽

10.1007/bf00534415 ◽

1989 ◽

Vol 24 (5) ◽

pp. 511-515 ◽

Cited By ~ 1

Author(s):

E. O. Voronkov ◽

V. V. Kuz'menko ◽

V. V. Rossikhin

Keyword(s):

Small Molecules ◽

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

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Four-component relativistic theory for nuclear magnetic shielding constants: The orbital decomposition approach

The Journal of Chemical Physics ◽

10.1063/1.2565724 ◽

2007 ◽

Vol 126 (8) ◽

pp. 081101 ◽

Cited By ~ 51

Author(s):

Yunlong Xiao ◽

Daoling Peng ◽

Wenjian Liu

Keyword(s):

Relativistic Theory ◽

Magnetic Shielding ◽

Decomposition Approach ◽

Orbital Decomposition ◽

Shielding Constants ◽

Nuclear Magnetic

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Calculation of nuclear magnetic shielding constants by the method of gauge-invariant atomic orbitals using Gaussian functions

Journal of Magnetic Resonance (1969) ◽

10.1016/0022-2364(79)90160-4 ◽

1979 ◽

Vol 33 (3) ◽

pp. 497-503 ◽

Cited By ~ 3

Author(s):

R.M Aminova ◽

H.I Zoroatskaya ◽

Yu.Yu Samitov

Keyword(s):

Magnetic Shielding ◽

Gauge Invariant ◽

Atomic Orbitals ◽

Gaussian Functions ◽

Shielding Constants ◽

Nuclear Magnetic

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Nuclear magnetic shielding constants of liquid water: Insights from hybrid quantum mechanics/molecular mechanics models

The Journal of Chemical Physics ◽

10.1063/1.2424713 ◽

2007 ◽

Vol 126 (3) ◽

pp. 034510 ◽

Cited By ~ 48

Author(s):

Jacob Kongsted ◽

Christian B. Nielsen ◽

Kurt V. Mikkelsen ◽

Ove Christiansen ◽

Kenneth Ruud

Keyword(s):

Quantum Mechanics ◽

Molecular Mechanics ◽

Liquid Water ◽

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

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H2 O, H2 , HF, F2 and F2 O nuclear magnetic shielding constants and indirect nuclear spin-spin coupling constants (SSCCs) in the BHandH/pcJ-n and BHandH/XZP Kohn-Sham limits

Magnetic Resonance in Chemistry ◽

10.1002/mrc.2500 ◽

2009 ◽

Vol 47 (11) ◽

pp. 959-970 ◽

Cited By ~ 28

Author(s):

Teobald Kupka

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Shielding Constants ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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Four-component relativistic theory for nuclear magnetic shielding constants: Critical assessments of different approaches

The Journal of Chemical Physics ◽

10.1063/1.2736702 ◽

2007 ◽

Vol 126 (21) ◽

pp. 214101 ◽

Cited By ~ 59

Author(s):

Yunlong Xiao ◽

Wenjian Liu ◽

Lan Cheng ◽

Daoling Peng

Keyword(s):

Relativistic Theory ◽

Magnetic Shielding ◽

Shielding Constants ◽

Nuclear Magnetic

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