Performance of Conventional and Range-Separated Hybrid Density Functionals in Calculations of Electronic Circular Dichroism Spectra of Transition Metal Complexes

2011 ◽  
Vol 115 (51) ◽  
pp. 14677-14686 ◽  
Author(s):  
Mark Rudolph ◽  
Jochen Autschbach
Keyword(s):  
Circular Dichroism ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functionals ◽  
Circular Dichroism Spectra ◽  
Electronic Circular Dichroism ◽  
Circular Dichroïsm

Magnetic circular dichroism spectra of transition metal complexes calculated from restricted active space wavefunctions

2019 ◽  
Vol 21 (10) ◽  
pp. 5586-5597 ◽  
Author(s):  
Yonaton N. Heit ◽  
Dumitru-Claudiu Sergentu ◽  
Jochen Autschbach
Keyword(s):  
Circular Dichroism ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Magnetic Circular Dichroism ◽  
Open Shell ◽  
Active Space ◽  
Self Consistent Field ◽  
Circular Dichroïsm ◽  
Magnetic Circular Dichroism Spectra

Multiconfigurational restricted active space (RAS) self-consistent field (SCF) or configuration interaction (CI) approaches, augmented with a treatment of spin–orbit coupling by state interaction, were used to calculate the magnetic circular dichroism , , and/or for closed- and open-shell transition metal complexes.

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