Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies
Author:
Affiliation:
1. DTU Chemistry - Department of Chemistry
2. Technical University of Denmark
3. DK-2800 Kongens Lyngby
4. Denmark
Abstract
The iterative subspace algorithm to solve the CCSD complex linear response equations has been modified to include a core–valence separation projection step to overcome convergence problems. Illustrative results are reported for XAS, XCD, XES and RIXS.
Funder
Natur og Univers, Det Frie Forskningsråd
Danmarks Tekniske Universitet
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2020/CP/C9CP03696B
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