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Re: How to compute atomic contribution in the ELF value of a whole system?

dummy@example.com (saeed_E) — Wed, 27 Oct 2021 16:35:10 +0000

Dear Tian,
Thank you very much.

Sincerely,
Saeed

Re: How to compute atomic contribution in the ELF value of a whole system?

dummy@example.com (sobereva) — Wed, 27 Oct 2021 09:33:23 +0000

The algorithm is quite obvious. The ELF basins and AIM basins generated by Multiwfn consist of a number of grids. If a grid in a specific ELF basin belongs to basin of atom A, then the electron at this grid will contribute to population of atom A.

Re: How to compute atomic contribution in the ELF value of a whole system?

dummy@example.com (saeed_E) — Wed, 27 Oct 2021 04:32:59 +0000

Dear Tian,

Based on the instruction given in the Multiwfn manual, I could approximately re-produce data in Table 5.
Please excuse me. Could you please also let me know corresponding formula by which atomic contribution is calculated? In this way, I could check the results of other codes such as TopMod within the calculation of such quantity.

Sincerely,
Saeed

Re: How to compute atomic contribution in the ELF value of a whole system?

dummy@example.com (saeed_E) — Wed, 27 Oct 2021 04:00:07 +0000

Dear Tian,
Many many thanks for your kindness to prompt reply with highly valuable guidance, my nice friend.

Sincerely,
Saeed

Re: How to compute atomic contribution in the ELF value of a whole system?

dummy@example.com (sobereva) — Tue, 26 Oct 2021 21:58:13 +0000

Dear Saeed,

The example in Section 4.17.7 of Multiwfn manual has illustrated how to realize this analysis

Best regards,

Tian

How to compute atomic contribution in the ELF value of a whole system?

dummy@example.com (saeed_E) — Tue, 26 Oct 2021 14:25:21 +0000

Dear Tian,
Recently, I did study a nice article (DOI:10.1002/jcc.26513) in which (two last columns of Table 5) authors have calculated atomic contribution to the ELF value of a given molecular system. For instance, the contribution of C and Si atoms has been computed in the V(C,Si) disynaptic basin of H2C=SiH2.

Below, is the caption and a part of Table 5 regarding H2C=SiH2 molecule:

Table 5. ELF basin populations (N(Ωi )), volume (V(Ωi)), variance (σ**2(Ωi)), relative fluctuations (λ_F(Ωi)) and atomic contributions in the monomers and binary complexes (all values in a.u.)

Ω N(Ωi) V(Ωi) σ**2(Ωi) λ_F (Ωi) Atomic contribution C/% Atomic contribution Si/%

H2C=SiH2 V(C,Si) 1.79 115 0.94 0.97 1.46 82% 0.33 18%

As can be seen, the valence basin V(C,Si) in H2C=SiH2 contains about 1.79e, of which 1.46e coming from C atom and 0.33e from Si atom.

Please, if possible, let me know how these values (1.46e and 0.33e) could be obtained through an ELF computation using Multiwfn.

In advance, too many thanks for your kind attention.

Sincerely,
Saeed