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

2021 ◽  
Author(s):  
Andrew J. Jenkins ◽  
Hang Hu ◽  
Lixin Lu ◽  
Michael J. Frisch ◽  
Xiaosong Li
Keyword(s):  
Absorption Spectra ◽  
Configuration Interaction ◽  
X Ray ◽  
Active Space ◽  
Two Component ◽  
X Ray Absorption

Restricted active space simulations of the metal L-edge X-ray absorption spectra and resonant inelastic X-ray scattering: revisiting [CoII/III(bpy)3]2+/3+ complexes

2020 ◽  
Vol 7 (9) ◽  
pp. 1927-1938
Author(s):  
Meiyuan Guo ◽  
Xiaorui Liu ◽  
Rongxing He
Keyword(s):  
Absorption Spectra ◽  
X Ray ◽  
Active Space ◽  
X Ray Scattering ◽  
Cobalt Compounds ◽  
X Ray Absorption ◽  
Ray Scattering

The metal L-edge spectra of cobalt compounds have been interpreted through restricted active space calculations.

scholarly journals Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method

2016 ◽  
Vol 18 (4) ◽  
pp. 3250-3259 ◽  
Author(s):  
Meiyuan Guo ◽  
Lasse Kragh Sørensen ◽  
Mickaël G. Delcey ◽  
Rahul V. Pinjari ◽  
Marcus Lundberg
Keyword(s):  
Absorption Spectra ◽  
Electronic Structures ◽  
X Ray ◽  
Active Space ◽  
Edge Features ◽  
X Ray Absorption ◽  
Space Method

The intensities and relative energies of metal K pre-edge features are sensitive to both geometric and electronic structures.

scholarly journals Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states

2014 ◽  
Vol 141 (12) ◽  
pp. 124116 ◽  
Author(s):  
Rahul V. Pinjari ◽  
Mickaël G. Delcey ◽  
Meiyuan Guo ◽  
Michael Odelius ◽  
Marcus Lundberg
Keyword(s):  
Absorption Spectra ◽  
Molecular Orbitals ◽  
X Ray ◽  
Active Space ◽  
X Ray Absorption

scholarly journals Cost and sensitivity of restricted active-space calculations of metal L-edge X-ray absorption spectra

2015 ◽  
Vol 37 (5) ◽  
pp. 477-486 ◽  
Author(s):  
Rahul V. Pinjari ◽  
Mickaël G. Delcey ◽  
Meiyuan Guo ◽  
Michael Odelius ◽  
Marcus Lundberg
Keyword(s):  
Absorption Spectra ◽  
X Ray ◽  
Active Space ◽  
X Ray Absorption

Publisher's Note: “Restricted active space calculations of L-edge x-ray absorption spectra: From molecular orbits to multiplet states” [J. Chem. Phys. 141, 124116 (2014)]

2014 ◽  
Vol 141 (14) ◽  
pp. 149905
Author(s):  
Rahul V. Pinjari ◽  
Mickaël G. Delcey ◽  
Meiyuan Guo ◽  
Michael Odelius ◽  
Marcus Lundberg
Keyword(s):  
Absorption Spectra ◽  
Chem Phys ◽  
X Ray ◽  
Active Space ◽  
X Ray Absorption

scholarly journals Erratum: “Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states” [J. Chem. Phys. 141, 124116 (2014)]

2015 ◽  
Vol 142 (6) ◽  
pp. 069901 ◽  
Author(s):  
Rahul V. Pinjari ◽  
Mickaël G. Delcey ◽  
Meiyuan Guo ◽  
Michael Odelius ◽  
Marcus Lundberg
Keyword(s):  
Absorption Spectra ◽  
Chem Phys ◽  
Molecular Orbitals ◽  
X Ray ◽  
Active Space ◽  
X Ray Absorption
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