Fig. 4: Chirgwin–Coulson structure weights of locally excited and charge transfer (CT) configurations. | npj Computational Materials

Fig. 4: Chirgwin–Coulson structure weights of locally excited and charge transfer (CT) configurations.

From: Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states

Fig. 4

Shown in the top panel are the two lowest singlet valence excited states and the bottom figures exhibit two charge transfer states as a function of inter-fragment distance (Å) between tetrafluoroethene (1) and ethene (2). The M06-2X density functional and cc-pVTZ basis set are used in MSDFT calculations, including four configuration state functions.

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