Comparison of multireference ab initio wavefunction methodologies for X-ray absorption edges: A case study on [Fe(II/III)Cl

Autor:	Dimitrios, Maganas, Joanna K, Kowalska, Marcel, Nooijen, Serena, DeBeer, Frank, Neese
Rok vydání:	2019
Zdroj:	The Journal of chemical physics. 150(10)
ISSN:	1089-7690
Popis:	In this work, we present a detailed comparison of wavefunction-based multireference (MR) techniques for the prediction of transition metal L-edge X-ray absorption spectroscopy (XAS) using [Fe(II)Cl
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=pmid________::9072bcfee3685b95007078597410fdb1 https://pubmed.ncbi.nlm.nih.gov/30876345 Zobrazit plný text záznamu