Analytic gradients and derivative couplings for configuration interaction with all single excitations and one double excitation—En route to nonadiabatic dynamics

Hung-Hsuan Teh; Joseph E. Subotnik

doi:10.1063/5.0018441

Analytic gradients and derivative couplings for configuration interaction with all single excitations and one double excitation—En route to nonadiabatic dynamics

The Journal of Chemical Physics ◽

10.1063/5.0018441 ◽

2020 ◽

Vol 153 (18) ◽

pp. 184106

Author(s):

Hung-Hsuan Teh ◽

Joseph E. Subotnik

Keyword(s):

Configuration Interaction ◽

Nonadiabatic Dynamics ◽

Double Excitation

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A Comparative ab Initio Multireference Single and Double Excitation Configuration Interaction Study of the Electronic Spectra of Low-Lying Linear and Cyclic C5H Isomers

The Journal of Physical Chemistry A ◽

10.1021/jp021374c ◽

2002 ◽

Vol 106 (35) ◽

pp. 8201-8206 ◽

Cited By ~ 13

Author(s):

Jan Haubrich ◽

Max Mühlhäuser ◽

Sigrid D. Peyerimhoff

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Electronic Spectra ◽

Interaction Study ◽

Double Excitation

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Pseudospectral double excitation configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.464751 ◽

1993 ◽

Vol 98 (9) ◽

pp. 7081-7085 ◽

Cited By ~ 23

Author(s):

Todd J. Martinez ◽

Emily A. Carter

Keyword(s):

Configuration Interaction ◽

Double Excitation

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Pseudospectral multireference single and double excitation configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.469088 ◽

1995 ◽

Vol 102 (19) ◽

pp. 7564-7572 ◽

Cited By ~ 32

Author(s):

Todd J. Martinez ◽

Emily A. Carter

Keyword(s):

Configuration Interaction ◽

Double Excitation

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Investigation of alkali-metal clusters with pseudopotential multireference double-excitation configuration interaction method

Chemical Physics Letters ◽

10.1016/0009-2614(82)83577-x ◽

1982 ◽

Vol 87 (2) ◽

pp. 151-158 ◽

Cited By ~ 49

Author(s):

Gianfranco Pacchioni ◽

Hans-Ottmar Beckmann ◽

Jaroslav Koutecký

Keyword(s):

Alkali Metal ◽

Configuration Interaction ◽

Metal Clusters ◽

Interaction Method ◽

Configuration Interaction Method ◽

Double Excitation ◽

Alkali Metal Clusters

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Complex self-consistent field and multireference single- and double-excitation configuration interaction calculations for the Πg2 resonance state of N2−

The Journal of Chemical Physics ◽

10.1063/1.2403856 ◽

2006 ◽

Vol 125 (23) ◽

pp. 234304 ◽

Cited By ~ 34

Author(s):

Michael Honigmann ◽

Robert J. Buenker ◽

Heinz-Peter Liebermann

Keyword(s):

Configuration Interaction ◽

Resonance State ◽

Double Excitation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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Global nine-dimensional potential energy surface for the H5 system. I. Ab initio multiple reference single and double excitation configuration interaction computations

The Journal of Chemical Physics ◽

10.1063/1.478687 ◽

1999 ◽

Vol 110 (16) ◽

pp. 7789-7795 ◽

Cited By ~ 2

Author(s):

Alfredo Aguado ◽

César Tablero ◽

Miguel Paniagua

Keyword(s):

Potential Energy ◽

Potential Energy Surface ◽

Ab Initio ◽

Configuration Interaction ◽

Energy Surface ◽

Double Excitation ◽

Multiple Reference

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Correlated molecular and multicenter multipole moments in ground and excited states from multiple reference double-excitation configuration interaction calculations

Journal of Computational Chemistry ◽

10.1002/jcc.540130804 ◽

1992 ◽

Vol 13 (8) ◽

pp. 944-951 ◽

Cited By ~ 3

Author(s):

Szczepan Roszak ◽

W. Andrzej Sokalski ◽

Joyce J. Kaufman

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Multipole Moments ◽

Double Excitation ◽

Multiple Reference ◽

Configuration Interaction Calculations

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Natural orbitals from single and double excitation configuration interaction wave functions: their use in second‐order configuration interaction and wave functions incorporating limited triple and quadruple excitations

The Journal of Chemical Physics ◽

10.1063/1.462574 ◽

1992 ◽

Vol 96 (9) ◽

pp. 6850-6856 ◽

Cited By ~ 32

Author(s):

Roger S. Grev ◽

Henry F. Schaefer

Keyword(s):

Configuration Interaction ◽

Second Order ◽

Wave Functions ◽

Natural Orbitals ◽

Double Excitation

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Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD,CISDT, andCISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia

International Journal of Quantum Chemistry ◽

10.1002/qua.560320748 ◽

1987 ◽

Vol 32 (S21) ◽

pp. 495-501 ◽

Cited By ~ 24

Author(s):

Gustavo E. Scuseria ◽

Andrew C. Scheiner ◽

Julia E. Rice ◽

Timothy J. Lee ◽

Henry F. Schaefer

Keyword(s):

Wave Function ◽

Dipole Moment ◽

Configuration Interaction ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Inversion Barrier ◽

Double Excitation ◽

Analytic Evaluation ◽

Infrared Intensities ◽

And Inversion

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Comparison of perturbatively corrected energy results from multiple reference double‐excitation configuration‐interaction method calculations with exact full configuration‐interaction benchmark values

The Journal of Chemical Physics ◽

10.1063/1.458408 ◽

1990 ◽

Vol 92 (1) ◽

pp. 585-596 ◽

Cited By ~ 147

Author(s):

David B. Knowles ◽

José Ramon Alvarez‐Collado ◽

Gerhard Hirsch ◽

Robert J. Buenker

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Full Configuration Interaction ◽

Double Excitation ◽

Multiple Reference

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