Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values-Reference-Cited by-同舟云学术

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Excited State Dipole Moments in Solution: Comparison between State-Specific and Linear-Response TD-DFT Values

Published:2018-01-31 Issue:3 Volume:14 Page:1544-1553
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Guido Ciro Achille¹²,Mennucci Benedetta³^ORCID,Scalmani Giovanni⁴,Jacquemin Denis¹^ORCID

Affiliation:

1. Laboratoire CEISAM—UMR CNRS 6230, Université de Nantes, 2 Rue de la Houssinière, BP 92208, F-44322 Cedex 3 Nantes, France

2. Laboratoire MOLTECH—UMR CNRS 6200, Université de Angers, 2 Boulevard Lavoisier, F-49045 Cedex Angers, France

3. Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via G. Moruzzi 13, I-56124 Pisa, Italy

4. Gaussian, Incorporated, 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, United States

Funder

Centre National de la Recherche Scientifique

Pays de la Loire

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b01230

Reference59 articles.

1. Adiabatic time-dependent density functional methods for excited state properties

2. Geometric derivatives of excitation energies using SCF and DFT

3. Geometric derivatives of density functional theory excitation energies using gradient-corrected functionals

4. Analytical approach for the excited-state Hessian in time-dependent density functional theory: Formalism, implementation, and performance

5. Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation

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