Time-dependent approach to electronically excited states of molecules with the multiconfiguration time-dependent Hartree-Fock method

2007 ◽  
Vol 126 (21) ◽  
pp. 214106 ◽  
Author(s):  
M. Nest ◽  
R. Padmanaban ◽  
P. Saalfrank
Keyword(s):  
Excited States ◽  
Time Dependent ◽  
Electronically Excited States ◽  
Hartree Fock ◽  
Electronically Excited

Description of excited states in photochemistry with theoretical methods

2018 ◽  
Vol 3 (11) ◽  
Author(s):  
Thomas Merz ◽  
Genaro Bierhance ◽  
Ernst-Christian Flach ◽  
Daniel Kats ◽  
Denis Usvyat ◽  
...  
Keyword(s):  
Excited States ◽  
Density Functional ◽  
Time Dependent ◽  
Equilibrium Geometry ◽  
Theoretical Treatment ◽  
State Function ◽  
Functional Theory ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Multireference Methods

Abstract The theoretical treatment of molecules in electronically excited states is much more complicated than in the ground state (GS) and remains a challenge. In contrast to the GS, electronically excited states can hardly be treated by a single determinant or configuration state function, not even near equilibrium geometry. This calls for multireference methods, or, alternatively, for time-dependent response methods, such as time-dependent density functional theory, or time-dependent coupled cluster response theory. In this contribution, we provide an overview on the latter techniques and illustrate on several examples how these methods can be used to theoretically investigate photoreactions.

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