Machine Learning Configuration Interaction for ab Initio Potential Energy Curves

Jeremy P. Coe

doi:10.1021/acs.jctc.9b00828

Machine Learning Configuration Interaction for ab Initio Potential Energy Curves

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00828 ◽

2019 ◽

Vol 15 (11) ◽

pp. 6179-6189 ◽

Cited By ~ 4

Author(s):

Jeremy P. Coe

Keyword(s):

Machine Learning ◽

Potential Energy ◽

Ab Initio ◽

Configuration Interaction ◽

Potential Energy Curves

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Ab initio potential-energy curves for excited electronic states of the molecular ion AsCl+

Chemical Physics Letters ◽

10.1016/s0009-2614(96)01294-8 ◽

1997 ◽

Vol 264 (1-2) ◽

pp. 134-138

Author(s):

Gap-Sue Kim ◽

David M. Hirst

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Electronic States ◽

Potential Energy Curves ◽

Excited Electronic States ◽

Molecular Ion

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Potential energy curves of the ground, excited, and ionized states of Ar2 studied by the symmetry adapted cluster‐configuration interaction theory

The Journal of Chemical Physics ◽

10.1063/1.458329 ◽

1990 ◽

Vol 92 (10) ◽

pp. 6084-6092 ◽

Cited By ~ 27

Author(s):

Yoshihiro Mizukami ◽

Hiroshi Nakatsuji

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Curves ◽

Interaction Theory ◽

Cluster Configuration

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Ab initio potential energy curves for several molecular states of the multiply charged ion (OHe)6+

Chemical Physics Letters ◽

10.1016/0009-2614(89)85349-7 ◽

1989 ◽

Vol 155 (2) ◽

pp. 199-202 ◽

Cited By ~ 7

Author(s):

K. Amezian ◽

M.C. Bacchus-Montabonel

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Curves ◽

Multiply Charged

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Ab initio complex potential energy curves of the He*(1s2p 1P)–Li dimer

The Journal of Chemical Physics ◽

10.1063/5.0008337 ◽

2020 ◽

Vol 152 (18) ◽

pp. 184303 ◽

Cited By ~ 5

Author(s):

Arie Landau ◽

Anael Ben-Asher ◽

Kirill Gokhberg ◽

Lorenz S. Cederbaum ◽

Nimrod Moiseyev

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Complex Potential ◽

Potential Energy Curves

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Ab initio calculations of the potential-energy curves of the low-lying states of NeC2+, ArC2+, NeO2+ and ArO2+

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29888401229 ◽

1988 ◽

Vol 84 (8) ◽

pp. 1229 ◽

Cited By ~ 7

Author(s):

Mark A. Vincent ◽

Ian H. Hillier

Keyword(s):

Potential Energy ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Energy Curves

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Ab Initio Potential Energy Curves for the Ground and Low Lying Excited States of NH– and the Effect of 2Σ± States on Λ-Doubling of the Ground State X2Π

The Journal of Physical Chemistry A ◽

10.1021/jp4027628 ◽

2013 ◽

Vol 117 (36) ◽

pp. 8623-8631 ◽

Cited By ~ 6

Author(s):

Saurabh Srivastava ◽

N. Sathyamurthy

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Excited States ◽

Ground State ◽

Potential Energy Curves

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Ab initio study on the low-lying potential energy curves of the diatomic cesium iodide cation (CsI+)

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2012.09.007 ◽

2012 ◽

Vol 999 ◽

pp. 239-245 ◽

Cited By ~ 5

Author(s):

Yuzuru Kurosaki ◽

Keiichi Yokoyama

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Cesium Iodide ◽

Potential Energy Curves ◽

Ab Initio Study

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Ab initio potential energy curves for H2H+2 interactions

Chemical Physics Letters ◽

10.1016/0009-2614(78)85518-3 ◽

1978 ◽

Vol 57 (3) ◽

pp. 326-330 ◽

Cited By ~ 6

Author(s):

M. Cobb ◽

T.F. Moran ◽

R.F. Borkman ◽

R. Childs

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Curves

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Potential energy curves for the A 1Σ+u and C 1Σ+g states of He2 obtained by combining scattering, spectroscopy, and ab initio theory

The Journal of Chemical Physics ◽

10.1063/1.446525 ◽

1984 ◽

Vol 80 (10) ◽

pp. 5027-5035 ◽

Cited By ~ 15

Author(s):

R. M. Jordan ◽

P. E. Siska

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Potential Energy Curves ◽

Ab Initio Theory

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Full configuration interaction pseudopotential determination of the ground-state potential energy curves of Li2 and LiH

International Journal of Quantum Chemistry ◽

10.1002/qua.20593 ◽

2005 ◽

Vol 103 (5) ◽

pp. 711-717 ◽

Cited By ~ 28

Author(s):

Angelo M. Maniero ◽

Paulo H. Acioli

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Ground State ◽

Potential Energy Curves ◽

Full Configuration Interaction ◽

State Potential

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