Selected MO/FMOs of (BEDT-TSF)2KHg(SCN)4

The MO / MP modules of CAESAR package well explain the interaction between donor molecules in the (BEDT-TSF)2KHg(SCN)4 salt. To examine the HOMO of the dimer in terms of the MO’s of its fragments (i.e., the FMO’s), select the Show FMO command to display the FMO levels on either side of the MO energy levels (see Figure). To see the details of the FMO analysis for the HOMO of the dimer, click the FMO Details command and click that level on the screen to open the MO in terms of FMO box will shows the coefficients of the FMO’s making up the selected MO. The Next MO and Previous MO buttons can be used to inspect the coefficients of the FMO’s making up other MO’s. By using the scroll bar, it is found that the FMO #48 of each fragment (namely, the HOMO of BEDT-TSF) is the primary contributor to the HOMO of the dimer.


Figure. MP window with selected MO/FMO levels

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