Analytical gradients for excitation energies from frozen-density embedding-Reference-Cited by-同舟云学术

Analytical gradients for excitation energies from frozen-density embedding

Published:2016 Issue:31 Volume:18 Page:20955-20975
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Kovyrshin Arseny¹²³⁴,Neugebauer Johannes⁵⁶⁷⁸⁹

Affiliation:

1. Laboratorium für Physikalische Chemie

2. ETH Zürich

3. 8093 Zürich

4. Switzerland

5. Theoretische Organische Chemie

6. Organisch-Chemisches Institut and Center for Multiscale Theory and Simulation

7. Westfälische Wilhelms-Universität Münster

8. 48149 Münster

9. Germany

Abstract

Analytical excitation-energy gradients from frozen-density embedding–time-dependent density functional theory are derived and implemented, which are important for photochemistry in complex systems.

Funder

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP00392C

Reference49 articles.

1. Computational Photochemistry, ed. M. Olivucci, Elsevier, Amsterdam, 2005

2. Toward a systematic molecular orbital theory for excited states

3. One‐electron density matrices and energy gradients in the random phase approximation

4. Geometric derivatives of excitation energies using SCF and DFT

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

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