Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models

R. Cammi; S. Corni; B. Mennucci; J. Tomasi

doi:10.1063/1.1867373

Electronic excitation energies of molecules in solution: State specific and linear response methods for nonequilibrium continuum solvation models

The Journal of Chemical Physics ◽

10.1063/1.1867373 ◽

2005 ◽

Vol 122 (10) ◽

pp. 104513 ◽

Cited By ~ 208

Author(s):

R. Cammi ◽

S. Corni ◽

B. Mennucci ◽

J. Tomasi

Keyword(s):

Linear Response ◽

Electronic Excitation ◽

Continuum Solvation ◽

Excitation Energies ◽

Solution State ◽

Solvation Models

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Electronic excitation energies of molecules in solution within continuum solvation models: Investigating the discrepancy between state-specific and linear-response methods

The Journal of Chemical Physics ◽

10.1063/1.2039077 ◽

2005 ◽

Vol 123 (13) ◽

pp. 134512 ◽

Cited By ~ 153

Author(s):

S. Corni ◽

R. Cammi ◽

B. Mennucci ◽

J. Tomasi

Keyword(s):

Linear Response ◽

Electronic Excitation ◽

Continuum Solvation ◽

Excitation Energies ◽

Solvation Models

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Comparison of Reaction Field Schemes for Coupling Continuum Solvation Models with Wave Function Methods for Excitation Energies

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00316 ◽

2020 ◽

Vol 16 (7) ◽

pp. 4554-4564

Author(s):

Sarah Karbalaei Khani ◽

Alireza Marefat Khah ◽

Christof Hättig

Keyword(s):

Wave Function ◽

Continuum Solvation ◽

Excitation Energies ◽

Reaction Field ◽

Solvation Models

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Simple Protocol for Capturing Both Linear-Response and State-Specific Effects in Excited-State Calculations with Continuum Solvation Models

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00490 ◽

2021 ◽

Author(s):

Ciro A. Guido ◽

Amara Chrayteh ◽

Giovanni Scalmani ◽

Benedetta Mennucci ◽

Denis Jacquemin

Keyword(s):

Excited State ◽

Linear Response ◽

Continuum Solvation ◽

Specific Effects ◽

Simple Protocol ◽

Solvation Models

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A corrected-linear response formalism for the calculation of electronic excitation energies of solvated molecules with the CCSD-PCM method

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.02.001 ◽

2014 ◽

Vol 1040-1041 ◽

pp. 99-105 ◽

Cited By ~ 26

Author(s):

Marco Caricato

Keyword(s):

Linear Response ◽

Electronic Excitation ◽

Excitation Energies ◽

Solvated Molecules

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Erratum: Improved calculation of electronic excitation energies of transition‐metal compounds by a correlation energy correction: Application to CrF63− and NiF64− [J. Chem. Phys. 67, 3577 (1977)]

The Journal of Chemical Physics ◽

10.1063/1.441768 ◽

1981 ◽

Vol 74 (3) ◽

pp. 2081-2081

Author(s):

L. Pueyo ◽

J. W. Richardson

Keyword(s):

Transition Metal ◽

Electronic Excitation ◽

Correlation Energy ◽

Chem Phys ◽

Transition Metal Compounds ◽

Excitation Energies ◽

Metal Compounds ◽

Energy Correction

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LoFEx — A local framework for calculating excitation energies: Illustrations using RI-CC2 linear response theory

The Journal of Chemical Physics ◽

10.1063/1.4953360 ◽

2016 ◽

Vol 144 (22) ◽

pp. 224106 ◽

Cited By ~ 27

Author(s):

Pablo Baudin ◽

Kasper Kristensen

Keyword(s):

Linear Response ◽

Linear Response Theory ◽

Response Theory ◽

Excitation Energies

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Impact of the Solvent on the Conformational Isomerism of Calix[4]arenes: A Study Based on Continuum Solvation Models

The Journal of Organic Chemistry ◽

10.1021/jo0355956 ◽

2004 ◽

Vol 69 (3) ◽

pp. 951-958 ◽

Cited By ~ 11

Author(s):

Carlos Alemán ◽

W. K. den Otter ◽

T. V. Tolpekina ◽

W. J. Briels

Keyword(s):

Continuum Solvation ◽

Conformational Isomerism ◽

Solvation Models

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Electronic Excitation Energies of ZniOiClusters

Journal of the American Chemical Society ◽

10.1021/ja0264504 ◽

2003 ◽

Vol 125 (31) ◽

pp. 9494-9499 ◽

Cited By ~ 78

Author(s):

Jon M. Matxain ◽

Jose M. Mercero ◽

Joseph E. Fowler ◽

Jesus M. Ugalde

Keyword(s):

Electronic Excitation ◽

Excitation Energies

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Excitation energies with linear response density matrix functional theory along the dissociation coordinate of an electron-pair bond in N-electron systems

The Journal of Chemical Physics ◽

10.1063/1.4852195 ◽

2014 ◽

Vol 140 (2) ◽

pp. 024101 ◽

Cited By ~ 13

Author(s):

R. van Meer ◽

O. V. Gritsenko ◽

E. J. Baerends

Keyword(s):

Density Matrix ◽

Linear Response ◽

Electron Pair ◽

Pair Bond ◽

Electron Systems ◽

Excitation Energies ◽

Functional Theory

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Tensor Hypercontraction Equation-of-Motion Second-Order Approximate Coupled Cluster: Electronic Excitation Energies in O(N4) Time

The Journal of Physical Chemistry B ◽

10.1021/jp4021905 ◽

2013 ◽

Vol 117 (42) ◽

pp. 12972-12978 ◽

Cited By ~ 41

Author(s):

Edward G. Hohenstein ◽

Sara I. L. Kokkila ◽

Robert M. Parrish ◽

Todd J. Martínez

Keyword(s):

Electronic Excitation ◽

Equation Of Motion ◽

Second Order ◽

Coupled Cluster ◽

Excitation Energies

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