Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

Xiaolei Zhu; David R. Yarkony

doi:10.1063/1.4857335

Fitting coupled potential energy surfaces for large systems: Method and construction of a 3-state representation for phenol photodissociation in the full 33 internal degrees of freedom using multireference configuration interaction determined data

The Journal of Chemical Physics ◽

10.1063/1.4857335 ◽

2014 ◽

Vol 140 (2) ◽

pp. 024112 ◽

Cited By ~ 68

Author(s):

Xiaolei Zhu ◽

David R. Yarkony

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Degrees Of Freedom ◽

State Representation ◽

Large Systems ◽

Energy Surfaces ◽

Internal Degrees Of Freedom

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Numerical techniques for the evaluation of non-adiabatic interactions and the generation of quasi-diabatic potential energy surfaces using configuration interaction methods

Molecular Physics ◽

10.1080/00268970050177585 ◽

2000 ◽

Vol 98 (21) ◽

pp. 1677-1690 ◽

Cited By ~ 1

Author(s):

Alexander O. Mitrushenkov, Paolo Palmieri, Cr

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Numerical Techniques ◽

Energy Surfaces

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Potential energy surfaces for H + Li2 → LiH + Li ground state surface from large scale configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.430985 ◽

1975 ◽

Vol 62 (9) ◽

pp. 3488 ◽

Cited By ~ 39

Author(s):

Per Siegbahn

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Ground State ◽

Potential Energy Surfaces ◽

Large Scale ◽

Energy Surfaces

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Multireference configuration interaction treatment of potential energy surfaces: symmetric dissociation of H2O in a double-zeta basis

Chemical Physics Letters ◽

10.1016/0009-2614(84)80042-1 ◽

1984 ◽

Vol 105 (4) ◽

pp. 363-369 ◽

Cited By ~ 59

Author(s):

Franklin B. Brown ◽

Isaiah Shavitt ◽

Ron Shepard

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Double Zeta ◽

Interaction Treatment ◽

Double Zeta Basis ◽

Energy Surfaces

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A theoretical study of cyclohexadiene/hexatriene photochemical interconversion: multireference configuration interaction potential energy surfaces and transition probabilities for the radiationless decays

Chemical Physics Letters ◽

10.1016/j.cplett.2004.11.111 ◽

2005 ◽

Vol 401 (4-6) ◽

pp. 487-491 ◽

Cited By ~ 43

Author(s):

Hiroyuki Tamura ◽

Shinkoh Nanbu ◽

Hiroki Nakamura ◽

Toshimasa Ishida

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Theoretical Study ◽

Transition Probabilities ◽

Interaction Potential Energy ◽

Energy Surfaces

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Comparison of multireference configuration interaction potential energy surfaces for H + O2 → HO2: the effect of internal contraction

Theoretical Chemistry Accounts ◽

10.1007/s00214-013-1429-6 ◽

2013 ◽

Vol 133 (2) ◽

Cited By ~ 18

Author(s):

Lawrence B. Harding ◽

Stephen J. Klippenstein ◽

Hans Lischka ◽

Ron Shepard

Keyword(s):

Potential Energy ◽

Interaction Potential ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Interaction Potential Energy ◽

Energy Surfaces

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Accurate Configuration Interaction Computations of Potential Energy Surfaces using Massively Parallel Computers

High-Performance Computing ◽

10.1007/978-1-4615-4873-7_26 ◽

1999 ◽

pp. 237-248

Author(s):

Abigail J. Dobbyn ◽

Peter J. Knowles

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Parallel Computers ◽

Massively Parallel ◽

Massively Parallel Computers ◽

Energy Surfaces

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Renner–Teller effect in linear tetra-atomic molecules. I. Variational method including couplings between all degrees of freedom on six-dimensional potential energy surfaces

The Journal of Chemical Physics ◽

10.1063/1.3089354 ◽

2009 ◽

Vol 130 (13) ◽

pp. 134301 ◽

Cited By ~ 13

Author(s):

L. Jutier ◽

C. Léonard ◽

F. Gatti

Keyword(s):

Variational Method ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Degrees Of Freedom ◽

Teller Effect ◽

Energy Surfaces

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Numerical techniques for the evaluation of non-adiabatic interactions and the generation of quasi-diabatic potential energy surfaces using configuration interaction methods

Molecular Physics ◽

10.1080/00268970009483373 ◽

2000 ◽

Vol 98 (21) ◽

pp. 1677-1690 ◽

Cited By ~ 9

Author(s):

Alexander O. Mitrushenkov ◽

Paolo Palmieri ◽

Cristina Puzzarini ◽

Riccardo Tarroni

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Numerical Techniques ◽

Energy Surfaces

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Preliminary Observations on the Dependence of Potential Energy Surfaces on Intramolecular Degrees of Freedom

Recent Theoretical and Experimental Advances in Hydrogen Bonded Clusters ◽

10.1007/978-94-015-9434-9_6 ◽

2000 ◽

pp. 73-82

Author(s):

M. M. Szczęśniak ◽

Janusz Rak ◽

Grzegorz Chałasiński

Keyword(s):

Potential Energy ◽

Potential Energy Surfaces ◽

Degrees Of Freedom ◽

Energy Surfaces

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Renormalized coupled-cluster calculations of reactive potential energy surfaces: A comparison of the CCSD(T), renormalized CCSD(T), and full configuration interaction results for the collinear BeFH system

The Journal of Chemical Physics ◽

10.1063/1.1494797 ◽

2002 ◽

Vol 117 (8) ◽

pp. 3617-3624 ◽

Cited By ~ 27

Author(s):

Michael J. McGuire ◽

Karol Kowalski ◽

Piotr Piecuch

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Surfaces ◽

Coupled Cluster ◽

Full Configuration Interaction ◽

Cluster Calculations ◽

Reactive Potential ◽

Energy Surfaces ◽

Coupled Cluster Calculations

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