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

Han-Shi Hu; Kiran Bhaskaran-Nair; Edoardo Aprà; Niranjan Govind; Karol Kowalski

doi:10.1021/jp5021214

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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A study of non-iterative triples contributions in relativistic equation-of-motion coupled-cluster calculations using an exact two-component Hamiltonian with atomic mean-field spin-orbit integrals: Application to uranyl and other heavy-element compounds

The Journal of Chemical Physics ◽

10.1063/1.5113796 ◽

2019 ◽

Vol 151 (10) ◽

pp. 104103 ◽

Cited By ~ 3

Author(s):

Lan Cheng

Keyword(s):

Heavy Element ◽

Mean Field ◽

Relativistic Equation ◽

Equation Of Motion ◽

Coupled Cluster ◽

Spin Orbit ◽

Cluster Calculations ◽

Two Component ◽

Relativistic Equation Of Motion ◽

Coupled Cluster Calculations

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CONNECTED TRIPLE EXCITATIONS IN THE EQUATION-OF-MOTION COUPLED CLUSTER CALCULATIONS OF THE ENERGIES AND PROPERTIES OF EXCITED STATES: HCN MOLECULE*

Computational Methods in Science and Technology ◽

10.12921/cmst.2003.09.01.163-172 ◽

2003 ◽

Vol 9 (1) ◽

pp. 163-172 ◽

Cited By ~ 1

Author(s):

MARTA WLOCH ◽

MONIKA MUSIAL

Keyword(s):

Excited States ◽

Equation Of Motion ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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EQUATION-OF-MOTION COUPLED-CLUSTER CALCULATIONS OF PHOTODETACHMENT CROSS SECTIONS FOR ATOMIC NEGATIVE IONS ACROSS THE PERIODIC TABLE

Proceedings of the 71st International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2016.td02 ◽

2016 ◽

Author(s):

Takatoshi Ichino ◽

John Stanton ◽

Lan Cheng

Keyword(s):

Cross Sections ◽

Periodic Table ◽

Negative Ions ◽

Equation Of Motion ◽

Coupled Cluster ◽

Cluster Calculations ◽

Atomic Negative Ions ◽

Coupled Cluster Calculations

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SCALAR RELATIVISTIC EQUATION-OF-MOTION COUPLED CLUSTER CALCULATIONS OF CORE-IONIZED/EXCITED STATES

Proceedings of the 72nd International Symposium on Molecular Spectroscopy ◽

10.15278/isms.2017.wi06 ◽

2017 ◽

Author(s):

Lan Cheng

Keyword(s):

Excited States ◽

Relativistic Equation ◽

Equation Of Motion ◽

Coupled Cluster ◽

Cluster Calculations ◽

Relativistic Equation Of Motion ◽

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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Relativistic coupled-cluster calculations for open-shell atoms

Physical Review A ◽

10.1103/physreva.47.137 ◽

1993 ◽

Vol 47 (1) ◽

pp. 137-142 ◽

Cited By ~ 42

Author(s):

Ephraim Ilyabaev ◽

Uzi Kaldor

Keyword(s):

Open Shell ◽

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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