Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations

Ahmet Altun; Frank Neese; Giovanni Bistoni

doi:10.1021/acs.jctc.0c00344

Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00344 ◽

2020 ◽

Vol 16 (10) ◽

pp. 6142-6149

Author(s):

Ahmet Altun ◽

Frank Neese ◽

Giovanni Bistoni

Keyword(s):

Coupled Cluster ◽

Natural Orbital ◽

Cluster Calculations ◽

Orbital Space ◽

Coupled Cluster Calculations

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Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00352 ◽

2017 ◽

Vol 13 (7) ◽

pp. 3220-3227 ◽

Cited By ~ 18

Author(s):

Giovanni Bistoni ◽

Christoph Riplinger ◽

Yury Minenkov ◽

Luigi Cavallo ◽

Alexander A. Auer ◽

...

Keyword(s):

Coupled Cluster ◽

Correlation Effects ◽

Natural Orbital ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Optimized virtual orbital space (OVOS) in coupled-cluster calculations

Molecular Physics ◽

10.1080/00268976.2010.520752 ◽

2010 ◽

Vol 108 (21-23) ◽

pp. 3105-3112 ◽

Cited By ~ 14

Author(s):

Ludwik Adamowicz†

Keyword(s):

Coupled Cluster ◽

Virtual Orbital ◽

Cluster Calculations ◽

Orbital Space ◽

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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Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01013-6 ◽

1998 ◽

Vol 296 (1-2) ◽

pp. 117-124 ◽

Cited By ~ 46

Author(s):

Jürgen Gauss ◽

Ove Christiansen ◽

John F. Stanton

Keyword(s):

Coupled Cluster ◽

Frequency Dependent ◽

Cluster Calculations ◽

Triple Excitation ◽

Coupled Cluster Calculations

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Highly Efficient and Scalable Compound Decomposition of Two-Electron Integral Tensor and Its Application in Coupled Cluster Calculations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00605 ◽

2017 ◽

Vol 13 (9) ◽

pp. 4179-4192 ◽

Cited By ~ 13

Author(s):

Bo Peng ◽

Karol Kowalski

Keyword(s):

Coupled Cluster ◽

Highly Efficient ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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Coupled-cluster calculations of properties of the boron atom as a monovalent system

Physical Review A ◽

10.1103/physreva.86.022505 ◽

2012 ◽

Vol 86 (2) ◽

Cited By ~ 6

Author(s):

H. Gharibnejad ◽

A. Derevianko

Keyword(s):

Boron Atom ◽

Coupled Cluster ◽

Cluster Calculations ◽

Coupled Cluster Calculations

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