Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra-Reference-Cited by-同舟云学术

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Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

Published:2021-12-15 Issue:1 Volume:18 Page:141-150
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Jenkins Andrew J.¹^ORCID,Hu Hang²,Lu Lixin¹^ORCID,Frisch Michael J.³,Li Xiaosong¹^ORCID

Affiliation:

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

2. Molecular Engineering and Sciences Institute, University of Washington, Seattle, Washington 98195, United States

3. Gaussian Inc., 340 Quinnipiac Street, Building 40, Wallingford, Connecticut 06492, United States

Funder

Basic Energy Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00564

Reference76 articles.

1. Core Level Spectroscopy of Solids

2. Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules

3. Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra

4. Calibration of Energy-Specific TDDFT for Modeling K-edge XAS Spectra of Light Elements

5. Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K-edge X-ray Absorption Spectroscopy

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