An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor–Acceptor Dye Assisted by Resonance Raman Spectroscopy-Reference-Cited by-同舟云学术

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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor–Acceptor Dye Assisted by Resonance Raman Spectroscopy

Published:2012-12-07 Issue:1 Volume:9 Page:543-554
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kupfer Stephan¹,Guthmuller Julien²,González Leticia³

Affiliation:

1. Institute for Physical Chemistry, Friedrich-Schiller University Jena, Helmholtzweg 4, 07743 Jena, Germany

2. Faculty of Applied Physics and Mathematics, Gdansk University of Technology, Narutowicza 11/12, 80233 Gdansk, Poland

3. Institute of Theoretical Chemistry, University of Vienna, Währinger Str. 17, 1090 Vienna, Austria

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/ct3009057

Reference71 articles.

1. How Well Can Hybrid Density Functional Methods Predict Transition State Geometries and Barrier Heights?

2. Correlating ground and excited state properties: a quantum chemical study of the photodissociation of the C–N bond in N-substituted anilines

3. Solvatochromic and Ionochromic Effects of Iron(II)bis(1,10-phenanthroline)dicyano: a Theoretical Study

4. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics

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