Assessment of minimal active space CASSCF-SO methods for calculation of atomic Slater-Condon and spin-orbit coupling parameters in d- and f-block ions

2021 ◽  
Author(s):  
Alvin J Walisinghe ◽  
Nicholas F Chilton
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Transition Metal Ions ◽  
Coupling Constants ◽  
Oxidation States ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Complete Active Space ◽  
Active Space ◽  
Coupling Parameters

Slater-Condon parameters and the spin-orbit (SO) coupling constants for various oxidation states of transition metal ions (3d/4d/5d) and trivalent f-block ions were calculated using minimal active space complete active space...

scholarly journals Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra usingQuanty

2018 ◽  
Vol 25 (3) ◽  
pp. 899-905 ◽  
Author(s):  
Patric Zimmermann ◽  
Robert J. Green ◽  
Maurits W. Haverkort ◽  
Frank M. F. de Groot
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Crystal Field ◽  
Transition Metal Ions ◽  
Quantum Mechanical ◽  
Spin Orbit ◽  
Hartree Fock ◽  
Spin Orbit Interactions

Some initial instructions for theQuanty4RIXSprogram written in MATLAB®are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS–MCD spectra usingQuanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree–Fock values for the Slater integrals and spin–orbit interactions for several 3dtransition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.

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