The hierarchical expansion of the kinetic energy operator in curvilinear coordinates extended to the vibrational configuration interaction method

D. Strobusch; Ch. Scheurer

doi:10.1063/1.3646514

The hierarchical expansion of the kinetic energy operator in curvilinear coordinates extended to the vibrational configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.3646514 ◽

2011 ◽

Vol 135 (14) ◽

pp. 144101 ◽

Cited By ~ 22

Author(s):

D. Strobusch ◽

Ch. Scheurer

Keyword(s):

Kinetic Energy ◽

Configuration Interaction ◽

Energy Operator ◽

Curvilinear Coordinates ◽

Kinetic Energy Operator ◽

Interaction Method ◽

Configuration Interaction Method

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Group-theoretical formulation of an Eckart-frame kinetic energy operator in curvilinear coordinates for polyatomic molecules

The Journal of Chemical Physics ◽

10.1063/1.5109482 ◽

2019 ◽

Vol 151 (2) ◽

pp. 024101 ◽

Cited By ~ 3

Author(s):

Michael Rey

Keyword(s):

Kinetic Energy ◽

Energy Operator ◽

Polyatomic Molecules ◽

Curvilinear Coordinates ◽

Kinetic Energy Operator ◽

Theoretical Formulation

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Hierarchical expansion of the kinetic energy operator in curvilinear coordinates for the vibrational self-consistent field method

The Journal of Chemical Physics ◽

10.1063/1.3637629 ◽

2011 ◽

Vol 135 (12) ◽

pp. 124102 ◽

Cited By ~ 20

Author(s):

D. Strobusch ◽

Ch. Scheurer

Keyword(s):

Kinetic Energy ◽

Energy Operator ◽

Field Method ◽

Curvilinear Coordinates ◽

Kinetic Energy Operator ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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The Kinetic Energy Operator in Curvilinear Coordinates

Lecture Notes in Chemistry - Applications of Quantum Dynamics in Chemistry ◽

10.1007/978-3-319-53923-2_6 ◽

2017 ◽

pp. 127-166

Author(s):

Fabien Gatti ◽

Benjamin Lasorne ◽

Hans-Dieter Meyer ◽

André Nauts

Keyword(s):

Kinetic Energy ◽

Energy Operator ◽

Curvilinear Coordinates ◽

Kinetic Energy Operator

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Exact numerical computation of a kinetic energy operator in curvilinear coordinates

The Journal of Chemical Physics ◽

10.1063/1.1469019 ◽

2002 ◽

Vol 116 (19) ◽

pp. 8560 ◽

Cited By ~ 150

Author(s):

David Lauvergnat ◽

André Nauts

Keyword(s):

Kinetic Energy ◽

Numerical Computation ◽

Energy Operator ◽

Curvilinear Coordinates ◽

Kinetic Energy Operator

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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Erratum: “Electronic structure of CeO studied by a four-component relativistic configuration interaction method” [J. Chem. Phys. 138, 224310 (2013)]

The Journal of Chemical Physics ◽

10.1063/1.4870265 ◽

2014 ◽

Vol 140 (12) ◽

pp. 129904 ◽

Cited By ~ 1

Author(s):

Hiroko Moriyama ◽

Hiroshi Tatewaki ◽

Shigeyoshi Yamamoto

Keyword(s):

Electronic Structure ◽

Configuration Interaction ◽

Chem Phys ◽

Interaction Method ◽

Configuration Interaction Method ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction

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Fast convergence in the configuration interaction method

Molecular Physics ◽

10.1080/00268977500100771 ◽

1975 ◽

Vol 29 (3) ◽

pp. 885-889 ◽

Cited By ~ 1

Author(s):

D.D. Pruthi

Keyword(s):

Configuration Interaction ◽

Fast Convergence ◽

Interaction Method ◽

Configuration Interaction Method

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Valence ionization spectra of group six metal hexacarbonyls studied by the symmetry-adapted cluster-configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.3257963 ◽

2009 ◽

Vol 131 (17) ◽

pp. 174303 ◽

Cited By ~ 11

Author(s):

Ryoichi Fukuda ◽

Seigo Hayaki ◽

Hiroshi Nakatsuji

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Cluster Configuration ◽

Metal Hexacarbonyls

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Electron Correlation in Small Molecules and the Configuration Interaction Method

Supercomputational Science ◽

10.1007/978-1-4684-5820-6_17 ◽

1990 ◽

pp. 211-233 ◽

Cited By ~ 1

Author(s):

Peter J. Knowles

Keyword(s):

Small Molecules ◽

Configuration Interaction ◽

Electron Correlation ◽

Interaction Method ◽

Configuration Interaction Method

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Structure of the exact wave function. II. Iterative configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.1383032 ◽

2001 ◽

Vol 115 (5) ◽

pp. 2000-2006 ◽

Cited By ~ 53

Author(s):

Hiroshi Nakatsuji ◽

Ernest R. Davidson

Keyword(s):

Wave Function ◽

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Exact Wave Function

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