Hi Tian,

In terms of ECDA, would you say that a combined DFT/non-diffuse basis set approach would be valid for a pi-pi system? So, for example, PBE/Def2-TZVPP against two stacked rings (Bz and Bzfuranone).

Hi,

This combination could be used for ECDA, at least there is no problem in principle.

Tian

In terms of ECDA, would you say that a combined DFT/non-diffuse basis set approach would be valid for a pi-pi system? So, for example, PBE/Def2-TZVPP against two stacked rings (Bz and Bzfuranone).

Assume that FLi is defined as fragment 1, while NH3 is defined as fragment 2, then negative value of ECDA means that net electron transfer is from NH3 to FLi.

It is worth to note that ECDA is meaningless when diffuse functions are used, and it is somewhat better to evaluate amount of charge transfer based on fragment charges computed by proper population analysis methods (e.g. ADCH, Hirshfeld-I, NPA...)

Best wishes,

Dr. Tian Lu