The accurate modeling of the environment response is a fundamental challenge for accurately describing the photophysics and photochemistry of molecules both in solution and in more complex embeddings. When large rearrangements of the electron density occur after an electronic transition, state-specific formulations, such as the vertical excitation model, are necessary to achieve a proper modeling of the processes. Such a state-specific model is fundamental not only to obtain accurate energies, but also to follow the geometrical relaxation accompanying the evolution of the excited-states. This study presents the analytical expression of the gradients of the vertical excitation model approach by a Lagrangian formulation in the time dependent density functional theory framework. Representative organic chromophores in solution are used to test the reliability of the implementation and provide comparisons with the linear response description.
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28 May 2017
Research Article|
May 24 2017
Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation
Ciro Achille Guido
;
Ciro Achille Guido
a)
1Laboratoire CEISAM - UMR CNRS 6230,
Université de Nantes
, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France
2Laboratoire MOLTECH - UMR CNRS 6200,
Université de Angers
, 2 Blvd. Lavoisier, 49045 Angers Cedex, France
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Giovanni Scalmani;
Giovanni Scalmani
3
Gaussian, Inc.
, 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, USA
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Benedetta Mennucci
;
Benedetta Mennucci
4Dipartimento di Chimica e Chimica Industriale,
Università di Pisa
, Via Moruzzi 13, 56124 Pisa, Italy
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Denis Jacquemin
Denis Jacquemin
1Laboratoire CEISAM - UMR CNRS 6230,
Université de Nantes
, 2 Rue de la Houssinière, BP 92208, 44322 Nantes Cedex 3, France
5
Institut Universitaire de France
, 103, Blvd. Saint-Michel, F-75005 Paris Cedex 05, France
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J. Chem. Phys. 146, 204106 (2017)
Article history
Received:
February 23 2017
Accepted:
May 05 2017
Citation
Ciro Achille Guido, Giovanni Scalmani, Benedetta Mennucci, Denis Jacquemin; Excited state gradients for a state-specific continuum solvation approach: The vertical excitation model within a Lagrangian TDDFT formulation. J. Chem. Phys. 28 May 2017; 146 (20): 204106. https://doi.org/10.1063/1.4983696
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