Improved RISM-CASSCF Optimization via State-Average Treatment and Damping for Characterizing Excited Molecules in Solution with Multireference Perturbation Theory-Reference-Cited by-同舟云学术

Improved RISM-CASSCF Optimization via State-Average Treatment and Damping for Characterizing Excited Molecules in Solution with Multireference Perturbation Theory

Published:2020-06-30 Issue:8 Volume:16 Page:4865-4873
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Shimizu Ryosuke Y.¹,Yanai Takeshi¹²³^ORCID,Yokogawa Daisuke⁴^ORCID

Affiliation:

1. Department of Chemistry, Graduate School of Science, Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8602, Japan

2. Institute of Transformative Bio-Molecules (WPI-ITbM), Nagoya University, Furo-cho, Chikusa-ku, Nagoya, Aichi 464-8602, Japan

3. Japan Science and Technology Agency, PRESTO, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan

4. Department of Basic Science, Graduate School of Arts and Sciences, The University of Tokyo, 3-8-1 Komaba, Meguro-ku, Tokyo 153-8902, Japan

Funder

Precursory Research for Embryonic Science and Technology

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b01289

Reference42 articles.

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