Communication: Conical intersections using constrained density functional theory–configuration interaction

Benjamin Kaduk; Troy Van Voorhis

doi:10.1063/1.3470106

Communication: Conical intersections using constrained density functional theory–configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.3470106 ◽

2010 ◽

Vol 133 (6) ◽

pp. 061102 ◽

Cited By ~ 42

Author(s):

Benjamin Kaduk ◽

Troy Van Voorhis

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Conical Intersections ◽

Functional Theory

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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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Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2002.8622 ◽

2002 ◽

Vol 216 (1) ◽

pp. 81-89 ◽

Cited By ~ 9

Author(s):

Chang-Guo Zhan ◽

David A. Dixon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Test Case ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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Electronically Excited States of Higher Acenes up to Nonacene: A Density Functional Theory/Multireference Configuration Interaction Study

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00671 ◽

2015 ◽

Vol 12 (1) ◽

pp. 305-312 ◽

Cited By ~ 26

Author(s):

Holger F. Bettinger ◽

Christina Tönshoff ◽

Markus Doerr ◽

Elsa Sanchez-Garcia

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Interaction Study ◽

Functional Theory ◽

Electronically Excited States ◽

Electronically Excited

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Density Functional Theory Based Configuration Interaction Calculations on the Electronic Spectra of Free-Base Porphyrin, Chlorin, Bacteriochlorin, andcis- andtrans-Isobacteriochlorin

The Journal of Physical Chemistry A ◽

10.1021/jp9921046 ◽

2000 ◽

Vol 104 (11) ◽

pp. 2504-2507 ◽

Cited By ~ 37

Author(s):

Andreas B. J. Parusel ◽

Abhik Ghosh

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Electronic Spectra ◽

Density Functional ◽

Free Base ◽

Functional Theory ◽

Configuration Interaction Calculations

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Energy Decomposition Analysis for Excimers Using Absolutely Localized Molecular Orbitals within Time-Dependent Density Functional Theory and Configuration Interaction with Single Excitations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b00537 ◽

2018 ◽

Vol 14 (10) ◽

pp. 5156-5168 ◽

Cited By ~ 5

Author(s):

Qinghui Ge ◽

Martin Head-Gordon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Decomposition Analysis ◽

Time Dependent ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Functional Theory ◽

Localized Molecular Orbitals ◽

Dependent Density

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Angular dependence of strong field ionization of N2 by time-dependent configuration interaction using density functional theory and the Tamm-Dancoff approximation

The Journal of Chemical Physics ◽

10.1063/1.5108846 ◽

2019 ◽

Vol 151 (5) ◽

pp. 054102 ◽

Cited By ~ 5

Author(s):

Paul Hoerner ◽

Mi Kyung Lee ◽

H. Bernhard Schlegel

Keyword(s):

Density Functional Theory ◽

Angular Dependence ◽

Configuration Interaction ◽

Density Functional ◽

Strong Field ◽

Time Dependent ◽

Field Ionization ◽

Functional Theory ◽

Strong Field Ionization

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Optimizing conical intersections of solvated molecules: The combined spin-flip density functional theory/effective fragment potential method

The Journal of Chemical Physics ◽

10.1063/1.4734314 ◽

2012 ◽

Vol 137 (3) ◽

pp. 034116 ◽

Cited By ~ 24

Author(s):

Noriyuki Minezawa ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Potential Method ◽

Conical Intersections ◽

Functional Theory ◽

Effective Fragment Potential ◽

Spin Flip ◽

Solvated Molecules

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Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00893 ◽

2017 ◽

Vol 13 (3) ◽

pp. 1130-1146 ◽

Cited By ~ 19

Author(s):

Shiela Pijeau ◽

Edward G. Hohenstein

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Interaction Energies ◽

Functional Theory ◽

Complete Active Space ◽

Active Space

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Performance of the Density Functional Theory/Multireference Configuration Interaction Method on Electronic Excitation of Extended π-Systems

Journal of Chemical Theory and Computation ◽

10.1021/ct8001738 ◽

2008 ◽

Vol 4 (9) ◽

pp. 1501-1515 ◽

Cited By ~ 133

Author(s):

Christel M. Marian ◽

Natalie Gilka

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Electronic Excitation ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

The Density Functional Theory

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Assessing the density functional theory-based multireference configuration interaction (DFT/MRCI) method for transition metal complexes

The Journal of Chemical Physics ◽

10.1063/1.4875810 ◽

2014 ◽

Vol 140 (19) ◽

pp. 194105 ◽

Cited By ~ 37

Author(s):

Daniel Escudero ◽

Walter Thiel

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Configuration Interaction ◽

Density Functional ◽

Functional Theory ◽

The Density Functional Theory

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