The anionic complex Cl−⋯ HCCH: Results of large-scale coupled cluster calculations

Peter Botschwina; Rainer Oswald

doi:10.1063/1.1497643

The anionic complex Cl−⋯ HCCH: Results of large-scale coupled cluster calculations

The Journal of Chemical Physics ◽

10.1063/1.1497643 ◽

2002 ◽

Vol 117 (10) ◽

pp. 4800-4802 ◽

Cited By ~ 7

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Large Scale ◽

Coupled Cluster ◽

Anionic Complex ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Stationary points of the potential surface for the reaction F− + CH3Cl → FCH3 + Cl−: Results of large-scale coupled cluster calculations

Berichte der Bunsengesellschaft für physikalische Chemie ◽

10.1002/bbpc.19971010310 ◽

1997 ◽

Vol 101 (3) ◽

pp. 387-390 ◽

Cited By ~ 22

Author(s):

P. Botschwina ◽

M. Horn ◽

S. Seeger ◽

R. Oswald

Keyword(s):

Large Scale ◽

Potential Surface ◽

Stationary Points ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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The saddle point of the nucleophilic substitution reaction Cl − + CH 3 Cl: results of large-scale coupled cluster calculations

Theoretical Chemistry Accounts ◽

10.1007/s002140050357 ◽

1998 ◽

Vol 99 (6) ◽

pp. 426-428

Author(s):

Peter Botschwina

Keyword(s):

Saddle Point ◽

Nucleophilic Substitution ◽

Substitution Reaction ◽

Large Scale ◽

Nucleophilic Substitution Reaction ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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On the equilibrium structures and the IR active bending vibrations of linear C13 and C15: results of large-scale coupled cluster calculations

Theoretical Chemistry Accounts ◽

10.1007/s00214-005-0690-8 ◽

2005 ◽

Vol 114 (4-5) ◽

pp. 350-356 ◽

Cited By ~ 6

Author(s):

Peter Botschwina

Keyword(s):

Large Scale ◽

Coupled Cluster ◽

Bending Vibrations ◽

Cluster Calculations ◽

Equilibrium Structures ◽

Coupled Cluster Calculations

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Accurate Equilibrium Structure and Electric Dipole Moment of HC9N: Predictions on the Basis of Large-Scale Coupled Cluster Calculations

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.1997.7399 ◽

1997 ◽

Vol 185 (1) ◽

pp. 191-193 ◽

Cited By ~ 9

Author(s):

Peter Botschwina ◽

Matthias Horn

Keyword(s):

Dipole Moment ◽

Electric Dipole Moment ◽

Electric Dipole ◽

Large Scale ◽

Equilibrium Structure ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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A theoretical investigation of the silicon-carbon chain molecule SiC8

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.2000.214.6.797 ◽

2000 ◽

Vol 214 (6) ◽

Cited By ~ 9

Author(s):

Peter Botschwina ◽

B. Schulz ◽

Rainer Oswald ◽

H. Stoll

Keyword(s):

Theoretical Investigation ◽

Large Scale ◽

Carbon Chain ◽

Coupled Cluster ◽

Chain Molecule ◽

Cluster Calculations ◽

Silicon Carbon ◽

Coupled Cluster Calculations

Large-scale coupled cluster calculations have been carried out for linear SiC

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Large-scale coupled cluster calculations for the linear carbon anions C3−, C4−, C7− and C10−

International Journal of Mass Spectrometry and Ion Processes ◽

10.1016/0168-1176(95)04296-w ◽

1995 ◽

Vol 149-150 ◽

pp. 621-629 ◽

Cited By ~ 32

Author(s):

Stefan Schmatz ◽

Peter Botschwina

Keyword(s):

Large Scale ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene

The Journal of Physical Chemistry A ◽

10.1021/jp5021214 ◽

2014 ◽

Vol 118 (39) ◽

pp. 9087-9093 ◽

Cited By ~ 6

Author(s):

Han-Shi Hu ◽

Kiran Bhaskaran-Nair ◽

Edoardo Aprà ◽

Niranjan Govind ◽

Karol Kowalski

Keyword(s):

Large Scale ◽

Open Shell ◽

Equation Of Motion ◽

Coupled Cluster ◽

Triplet States ◽

Cluster Calculations ◽

Shell Equation ◽

Β Carotene ◽

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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