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

Christine Michauk; Jürgen Gauss

doi:10.1063/1.2751161

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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Coupled cluster calculations of equilibrium geometries, harmonic vibrational frequencies and the barrier height of ethane

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(02)00058-1 ◽

2002 ◽

Vol 586 (1-3) ◽

pp. 29-34 ◽

Cited By ~ 6

Author(s):

Orlando Roberto-Neto ◽

Subhas Chakravorty ◽

Francisco B.C Machado

Keyword(s):

Barrier Height ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Cluster Calculations ◽

Equilibrium Geometries ◽

Coupled Cluster Calculations

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Coupled-cluster calculations of structure and vibrational frequencies of ozone: Are triple excitations enough?

The Journal of Chemical Physics ◽

10.1063/1.475634 ◽

1998 ◽

Vol 108 (6) ◽

pp. 2511-2514 ◽

Cited By ~ 52

Author(s):

John D. Watts ◽

Rodney J. Bartlett

Keyword(s):

Vibrational Frequencies ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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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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Relativistic effects in gold chemistry. VI. Coupled cluster calculations for the isoelectronic series AuPt−, Au2, and AuHg+

The Journal of Chemical Physics ◽

10.1063/1.478911 ◽

1999 ◽

Vol 110 (19) ◽

pp. 9457-9462 ◽

Cited By ~ 50

Author(s):

Ralf Wesendrup ◽

Jon K. Laerdahl ◽

Peter Schwerdtfeger

Keyword(s):

Relativistic Effects ◽

Coupled Cluster ◽

Isoelectronic Series ◽

Cluster Calculations ◽

Gold Chemistry ◽

Coupled Cluster Calculations

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Molecular equilibrium geometries based on coupled-cluster calculations including quadruple excitations

Molecular Physics ◽

10.1080/00268970500083416 ◽

2005 ◽

Vol 103 (15-16) ◽

pp. 2109-2115 ◽

Cited By ~ 132

Author(s):

Miriam Heckert ◽

MihÁly KÁllay ‡ ◽

Jürgen Gauss †

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Equilibrium Geometries ◽

Coupled Cluster Calculations

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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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Explicitly Correlated Coupled Cluster Calculations for the Benzenium Ion (C6H7+) and Its Complexes with Ne and Ar

The Journal of Physical Chemistry A ◽

10.1021/jp207905t ◽

2011 ◽

Vol 115 (46) ◽

pp. 13664-13672 ◽

Cited By ~ 12

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Cluster Calculations ◽

Explicitly Correlated ◽

Coupled Cluster Calculations

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Ab initio coupled-cluster calculations of isotropic hyperfine splitting in some diatomic hydrides

The Journal of Physical Chemistry ◽

10.1021/j100378a025 ◽

1990 ◽

Vol 94 (15) ◽

pp. 5734-5740 ◽

Cited By ~ 18

Author(s):

Ian. Carmichael

Keyword(s):

Ab Initio ◽

Hyperfine Splitting ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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