Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory-Reference-Cited by-同舟云学术

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Leveling the Mountain Range of Excited-State Benchmarking through Multistate Density Functional Theory

Published:2023-09-28 Issue:40 Volume:127 Page:8473-8485
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Zhu Hong¹²,Zhao Ruoqi²,Lu Yangyi²^ORCID,Liu Meiyi²,Zhang Jun²^ORCID,Gao Jiali¹²³^ORCID

Affiliation:

1. School of Chemical Biology & Biotechnology, Peking University Shenzhen Graduate School, Shenzhen, Guangdong 518055, China

2. Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen, Guangdong 518055, China

3. Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, United States

Funder

Special Project for Research and Development in Key areas of Guangdong Province

Shenzhen Municipal Science and Technology Innovation Council

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c04799

Reference67 articles.

1. Gaussian‐1 theory: A general procedure for prediction of molecular energies

2. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

3. Gaussian-3 (G3) theory for molecules containing first and second-row atoms

4. Gaussian-4 theory

5. Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Cited by 2 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Approximate Functionals for Multistate Density Functional Theory;Journal of Chemical Theory and Computation;2024-06-21

2. Reference Vertical Excitation Energies for Transition Metal Compounds;Journal of Chemical Theory and Computation;2023-11-15

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