Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states

2009 ◽  
Vol 914 (1-3) ◽  
pp. 60-73 ◽  
Author(s):  
Andrei Ipatov ◽  
Felipe Cordova ◽  
Loïc Joubert Doriol ◽  
Mark E. Casida
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Density Functional ◽  
Ground States ◽  
Open Shell ◽  
Time Dependent ◽  
Functional Theory ◽  
Spin Contamination ◽  
State Spin ◽  
Dependent Density

scholarly journals Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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