Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems

Published 2018 View Full Article

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Title
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems
Authors
Keywords
-
Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 122, Issue 5, Pages 1215-1227
Publisher
American Chemical Society (ACS)
Online
2018-01-10
DOI
10.1021/acs.jpca.7b10880

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