Analytic gradients for state-averaged multiconfiguration pair-density functional theory-Reference-Cited by-同舟云学术

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

Published:2020-07-07 Issue:1 Volume:153 Page:014106
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Scott Thais R.¹^ORCID,Hermes Matthew R.¹,Sand Andrew M.²^ORCID,Oakley Meagan S.¹^ORCID,Truhlar Donald G.¹^ORCID,Gagliardi Laura¹^ORCID

Affiliation:

1. Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455, USA

2. Department of Chemistry and Biochemistry, Butler University, Indianapolis, Indiana 46208, USA

Funder

National Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/am-pdf/10.1063/5.0007040

Reference54 articles.

1. Excited-state hydrogen detachment and hydrogen transfer driven by repulsive 1πσ* states: A new paradigm for nonradiative decay in aromatic biomolecules

2. Quantum Mechanical Studies on the Photophysics and the Photochemistry of Nucleic Acids and Nucleobases

3. Beyond D-luciferin: expanding the scope of bioluminescence imaging in vivo

4. Solar Energy Conversion by Dye-Sensitized Photovoltaic Cells

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