Advances in vibrational configuration interaction theory ‐ part 1: Efficient calculation of vibrational angular momentum terms

Journal of Computational Chemistry ◽

10.1002/jcc.26762 ◽

2021 ◽

Author(s):

Tina Mathea ◽

Guntram Rauhut

Keyword(s):

Angular Momentum ◽

Configuration Interaction ◽

Interaction Theory ◽

Efficient Calculation

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Perturbed Rydberg series: Relationship between quantum-defect and configuration-interaction theory

Physical Review A ◽

10.1103/physreva.20.1773 ◽

1979 ◽

Vol 20 (5) ◽

pp. 1773-1783 ◽

Author(s):

F. H. Mies

Keyword(s):

Configuration Interaction ◽

Quantum Defect ◽

Interaction Theory ◽

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Vibrational Configuration Interaction Using a Tiered Multimode Scheme and Tests of Approximate Treatments of Vibrational Angular Momentum Coupling: A Case Study for Methane

The Journal of Physical Chemistry A ◽

10.1021/jp4011789 ◽

2013 ◽

Vol 117 (32) ◽

pp. 7327-7343 ◽

Author(s):

Steven L. Mielke ◽

Arindam Chakraborty ◽

Donald G. Truhlar

Keyword(s):

Angular Momentum ◽

Configuration Interaction ◽

Angular Momentum Coupling ◽

Momentum Coupling

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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 ◽

Author(s):

Yoshihiro Mizukami ◽

Hiroshi Nakatsuji

Keyword(s):

Potential Energy ◽

Configuration Interaction ◽

Potential Energy Curves ◽

Interaction Theory ◽

Cluster Configuration

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Remarks on the Description of Excited Electronic States by Configuration Interaction Theory and a Study of the 1(π → π*) State of H2CO

The Journal of Chemical Physics ◽

10.1063/1.1677062 ◽

1972 ◽

Vol 56 (11) ◽

pp. 5458-5466 ◽

Author(s):

J. L. Whitten

Keyword(s):

Configuration Interaction ◽

Electronic States ◽

Interaction Theory ◽

Excited Electronic States ◽

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Efficient calculation of electron paramagnetic resonance g-tensors by multireference configuration interaction sum-over-state expansions, using the atomic mean-field spin–orbit method

The Journal of Chemical Physics ◽

10.1063/1.1569243 ◽

2003 ◽

Vol 118 (21) ◽

pp. 9552-9562 ◽

Author(s):

Scott Brownridge ◽

Friedrich Grein ◽

Jörg Tatchen ◽

Martin Kleinschmidt ◽

Christel M. Marian

Keyword(s):

Electron Paramagnetic Resonance ◽

Configuration Interaction ◽

Orbit Method ◽

Paramagnetic Resonance ◽

Efficient Calculation ◽

Electron Paramagnetic

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Density Fitting and Cholesky Decomposition of the Two-Electron Integrals in Local Multireference Configuration Interaction Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00762 ◽

2015 ◽

Vol 11 (11) ◽

pp. 5242-5251 ◽

Author(s):

David B. Krisiloff ◽

Caroline M. Krauter ◽

Francis J. Ricci ◽

Emily A. Carter

Keyword(s):

Configuration Interaction ◽

Cholesky Decomposition ◽

Interaction Theory ◽

Density Fitting

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Ground and excited state first-order properties in many-body expanded full configuration interaction theory

The Journal of Chemical Physics ◽

10.1063/5.0024791 ◽

2020 ◽

Vol 153 (15) ◽

pp. 154107 ◽

Author(s):

Janus J. Eriksen ◽

Jürgen Gauss

Keyword(s):

Excited State ◽

Configuration Interaction ◽

Interaction Theory ◽

Many Body ◽

Full Configuration Interaction ◽

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Generalized Many-Body Expanded Full Configuration Interaction Theory

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.9b02968 ◽

2019 ◽

Vol 10 (24) ◽

pp. 7910-7915 ◽

Author(s):

Janus J. Eriksen ◽

Jürgen Gauss

Keyword(s):

Configuration Interaction ◽

Interaction Theory ◽

Many Body ◽

Full Configuration Interaction

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Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde

Journal of the American Chemical Society ◽

10.1021/ja00213a010 ◽

1988 ◽

Vol 110 (5) ◽

pp. 1388-1393 ◽

Author(s):

Emmanuel D. Simandiras ◽

Roger D. Amos ◽

Nicholas C. Handy ◽

Timothy J. Lee ◽

Julia E. Rice ◽

...

Keyword(s):

Perturbation Theory ◽

Ethylene Oxide ◽

Configuration Interaction ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Interaction Theory ◽

Second Order Perturbation Theory

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Analytical differentiation of the energy contribution due to triple excitations in quadratic configuration interaction theory

Chemical Physics Letters ◽

10.1016/0009-2614(89)85185-1 ◽

1989 ◽

Vol 163 (6) ◽

pp. 549-554 ◽

Author(s):

Jürgen Gauss ◽

Dieter Cremer

Keyword(s):

Configuration Interaction ◽

Interaction Theory ◽

Energy Contribution

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