Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF-Reference-Cited by-同舟云学术

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Comparison of Variational and Perturbative Spin–Orbit Coupling within Two-Component CASSCF

Published:2024-03-15 Issue:12 Volume:128 Page:2498-2506
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Liao Can¹,Hoyer Chad E.¹,Banerjee Ghosh Rahoul¹,Jenkins Andrew J.¹^ORCID,Knecht Stefan²³^ORCID,Frisch Michael J.⁴,Li Xiaosong¹^ORCID

Affiliation:

1. Department of Chemistry, University of Washington, Seattle, Washington 98195, United States

2. Algorithmiq Ltd, Kanavakatu 3C, FI-00160 Helsinki, Finland

3. ETH Zürich, Department of Chemistry and Applied Life Sciences, Vladimir-Prelog-Weg 1-5/10, CH-8093 Zürich, Switzerland

4. Gaussian Inc., 340 Quinnipiac Street, Bldg 40, Wallingford, Connecticut 06492, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c08031

Reference98 articles.

1. Platinum(II) Complexes Featuring Chiral Diphosphines and N-Heterocyclic Carbene Ligands: Synthesis and Evaluation as Cycloisomerization Catalysts

2. Large Improvement in the Catalytic Activity Due to Small Changes in the Diimine Ligands: New Mechanistic Insight into the Dirhodium(II,II) Complex-Based Photocatalytic H2 Production

3. Homoleptic Lanthanide Amide Catalysts for Organic Synthesis: Experiment and Theory

4. Hydrogen Production by Molecular Photocatalysis

5. Manifestation of the interplay between spin–orbit and Jahn–Teller effects in Au₂₅ superatom UV-Vis fingerprint spectra

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1. State Interaction for Relativistic Four-Component Methods: Choose the Right Zeroth-Order Hamiltonian for Late-Row Elements;Journal of Chemical Theory and Computation;2024-09-10

2. Relativistic Effects in Ligand Field Theory (I): Optical Properties of d¹ Atoms in O_h^′ Symmetry;Inorganic Chemistry;2024-07-31

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