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

2018 ◽  
Vol 122 (5) ◽  
pp. 1215-1227 ◽  
Author(s):  
Dimitrios Maganas ◽  
Serena DeBeer ◽  
Frank Neese
Keyword(s):  
Absorption Spectra ◽  
Configuration Interaction ◽  
Open Shell ◽  
Natural Orbital ◽  
X Ray ◽  
Chemical Systems ◽  
X Ray Absorption

On the calculation of multiplet energies of three-open-shell 4f135fn6d1electron configuration by LFDFT: modeling the optical spectra of 4f core-electron excitation in actinide compounds

2017 ◽  
Vol 19 (48) ◽  
pp. 32481-32491 ◽  
Author(s):  
Harry Ramanantoanina
Keyword(s):  
Absorption Spectra ◽  
Electron Excitation ◽  
Open Shell ◽  
Optical Spectra ◽  
Core Electron ◽  
X Ray ◽  
X Ray Absorption

My presentation relates the modeling of X-ray absorption spectra of actinides, exemplified here by the study of U4+ion with configuration 4f135f26d1.

scholarly journals L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz

2014 ◽  
Vol 16 (1) ◽  
pp. 264-276 ◽  
Author(s):  
Dimitrios Maganas ◽  
Michael Roemelt ◽  
Thomas Weyhermüller ◽  
Raoul Blume ◽  
Michael Hävecker ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Open Shell ◽  
Vanadium Complexes ◽  
Absorption Study ◽  
X Ray ◽  
X Ray Absorption

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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