GEDT (global electron density transfer ) at the TS

saber · 2020-08-29 12:58:25

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

sobereva · 2020-08-29 19:40:55

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.

saber · 2020-09-02 12:33:14

thanks Tian

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

sobereva · 2020-09-02 13:50:22

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.

saber · 2020-09-02 19:59:49

Thanks a lot Tian

Multiwfn forum

#1 2020-08-29 12:58:25

GEDT (global electron density transfer ) at the TS

#2 2020-08-29 19:40:55

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

#3 2020-09-02 12:33:14

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

#4 2020-09-02 13:50:22

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

#5 2020-09-02 19:59:49

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

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