Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals-Reference-Cited by-同舟云学术

Core-Level Excitation Energies of Nucleic Acid Bases Expressed as Orbital Energies of the Kohn–Sham Density Functional Theory with Long-Range Corrected Functionals

Published:2020-12-04 Issue:50 Volume:124 Page:10482-10494
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Hirao Kimihiko¹²^ORCID,Nakajima Takahito¹^ORCID,Chan Bun³^ORCID,Song Jong-Won⁴^ORCID,Bae Han-Seok⁴

Affiliation:

1. RIKEN Center for Computational Science, 7-1-26, Minatojima-minami-machi, Chuo-ku, Kobe 650-0047, Japan

2. Fukui Institute for Fundamental Chemistry, Kyoto University, Takano, Nishihiraki-cho 34-4, Sakyo-ku, Kyoto 606-8103, Japan

3. Graduate School of Engineering, Nagasaki University, Bunkyo 1-14, Nagasaki 852-8521, Japan

4. Department of Chemistry Education, Daegu University, Gyeongsan 113-8656, Korea

Funder

National Research Foundation of Korea

Japan Society for the Promotion of Science

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c07087

Reference68 articles.

1. Self-Consistent Equations Including Exchange and Correlation Effects

2. Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

3. Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn–Sham Calculations

4. Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory

5. Communication: Can excitation energies be obtained from orbital energies in a correlated orbital theory?

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