Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection-Reference-Cited by-同舟云学术

Large-Scale Benchmarking of Multireference Vertical-Excitation Calculations via Automated Active-Space Selection

Published:2022-09-16 Issue:10 Volume:18 Page:6065-6076
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

King Daniel S.¹^ORCID,Hermes Matthew R.¹^ORCID,Truhlar Donald G.²^ORCID,Gagliardi Laura³^ORCID

Affiliation:

1. Department of Chemistry, University of Chicago, Chicago Illinois 60637, United States

2. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputng Institute, University of Minnesota, Minneapolis Minnesota 55455-0431, United States

3. Department of Chemistry, Pritzker School of Molecular Engineering, James Franck Institute, Chicago Center for Theoretical Chemistry, University of Chicago, Chicago Illinois 60637, United States

Funder

National Science Foundation

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00630

Reference90 articles.

1. Potential energy surface crossings in organic photochemistry

2. Computational Photochemistry

3. The Chemistry of Bioluminescence: An Analysis of Chemical Functionalities

4. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

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