scholarly journals Tight-binding approximations to time-dependent density functional theory — A fast approach for the calculation of electronically excited states

2016 ◽  
Vol 144 (18) ◽  
pp. 184103 ◽  
Author(s):  
Robert Rüger ◽  
Erik van Lenthe ◽  
Thomas Heine ◽  
Lucas Visscher
Keyword(s):  
Density Functional Theory ◽  
Excited States ◽  
Density Functional ◽  
Tight Binding ◽  
Time Dependent ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Fast Approach ◽  
Electronically Excited ◽  
Dependent Density

Electronically excited states of cob(ii)alamin: insights from CASSCF/XMCQDPT2 and TD-DFT calculations

2016 ◽  
Vol 18 (6) ◽  
pp. 4513-4526 ◽  
Author(s):  
Brady D. Garabato ◽  
Neeraj Kumar ◽  
Piotr Lodowski ◽  
Maria Jaworska ◽  
Pawel M. Kozlowski
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Td Dft ◽  
Electronically Excited ◽  
Dependent Density

The low-lying excited states of cob(ii)alamin were investigated using time-dependent density functional theory (TD-DFT), and multiconfigurational CASSCF/XMCQDPT2 methodology, to help understand their role in B12-mediated reactions.

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