Multiwfn forum / GEDT (global electron density transfer ) at the TS

Re: GEDT (global electron density transfer ) at the TS

dummy@example.com (saber) — Wed, 02 Sep 2020 19:59:49 +0000

Thanks a lot Tian

Re: GEDT (global electron density transfer ) at the TS

dummy@example.com (sobereva) — Wed, 02 Sep 2020 13:50:22 +0000

For example, you divide the system as AB, if fragment charge of B is positive, that means some electrons have transfered from B to A. In contrast, if the fragment charge of B is negative, then some electrons must have been transfered to B.

Re: GEDT (global electron density transfer ) at the TS

dummy@example.com (saber) — Wed, 02 Sep 2020 12:33:14 +0000

thanks Tian

what does the sign (+ or -) of the charge means ?

Re: GEDT (global electron density transfer ) at the TS

dummy@example.com (sobereva) — Sat, 29 Aug 2020 19:40:55 +0000

Assume that you divide the whole system as AB, the so-called GEDT is essentially the absolute fragment charge of A or B. You can enter main function 7, use option -1 to define the fragment, and then use corresponding option to choose a method (e.g. ADCH, Mulliken) to compute atomic charges, then the fragment charge will also be outputted.

Both Gaussian and Multiwfn support a set of methods for computing atomic charges, while Multiwfn is much more powerful. For the same method, usually there is no evident difference in result for the two programs.

GEDT (global electron density transfer ) at the TS

dummy@example.com (saber) — Sat, 29 Aug 2020 12:58:25 +0000

How to calculate GEDT (global electron density transfer ) at the TS using Multiwfn ?
what is the difference between result of gaussian and Multiwfn ?