Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems-Reference-Cited by-同舟云学术

Development of the Fragment Molecular Orbital Method for Calculating Nonlocal Excitations in Large Molecular Systems

Published:2018-03-28 Issue:15 Volume:122 Page:3886-3898
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Fujita Takatoshi¹^ORCID,Mochizuki Yuji²³^ORCID

Affiliation:

1. Institute for Molecular Science, Okazaki, Aichi 444-0865, Japan

2. Department of Chemistry and Research Center for Smart Molecules, Faculty of Science, Rikkyo University, 3-34-1 Nishi-Ikebukuro, Toshima-ku, Tokyo 171-8501, Japan

3. Institute for Industrial Science, The University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo 153-8505, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b00446

Reference95 articles.

1. Single-Reference ab Initio Methods for the Calculation of Excited States of Large Molecules

2. Progress in Time-Dependent Density-Functional Theory

3. Toward a systematic molecular orbital theory for excited states

4. Configuration interaction with single substitutions for excited states of open-shell molecules

5. A doubles correction to electronic excited states from configuration interaction in the space of single substitutions

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