Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline-Reference-Cited by-同舟云学术

Toward assessment of density functionals for vibronic coupling in two-photon absorption: A case study of 4-nitroaniline

Published:2015-03-31 Issue:15 Volume:36 Page:1124-1131
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Zaleśny Robert¹²,Tian Guangjun²,Hättig Christof³,Bartkowiak Wojciech¹,Ågren Hans²

Affiliation:

1. Department of Physical and Quantum Chemistry, Faculty of Chemistry; Wrocław University of Technology; Wyb. Wyspiańskiego 27 PL-50370 Wrocław Poland

2. Division of Theoretical Chemistry and Biology; School of Biotechnology, Royal Institute of Technology; SE-10691 Stockholm Sweden

3. Lehrstuhl fuer Theoretische Chemie; Ruhr-Universität Bochum, Universitätsstrasse 150; D-44780 Bochum Germany

Funder

National Science Centre

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23903/fullpdf

Reference54 articles.

1. Assessment of conventional density functional schemes for computing the polarizabilities and hyperpolarizabilities of conjugated oligomers: An ab initio investigation of polyacetylene chains

2. Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems

3. Electric Field Dependence of the Exchange-Correlation Potential in Molecular Chains

4. Parallel computation of coupled-cluster hyperpolarizabilities

5. On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional

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