Multiwfn forum / How to compute dipole moment for a spesific bond in a moleular entity

Re: How to compute dipole moment for a spesific bond in a moleular entity

dummy@example.com (saeed_E) — Sun, 01 Jun 2025 07:24:53 +0000

Dear Tian,
Thank you very much.

Best,
Saeed

Re: How to compute dipole moment for a spesific bond in a moleular entity

dummy@example.com (sobereva) — Wed, 28 May 2025 01:03:14 +0000

Dear Saeed,

There is no unique way. Several methods:
(1) Using orbital localization, see Section 4.19.4 of Multiwfn manual for example
(2) Calculate dipole moment of the ELF basin corresponding to the bond of interest
(3) Decompose dipole moment in Hibert space, and check two-center contributions, see Section 3.200.2 of Multiwfn manual.

Best

Tian

How to compute dipole moment for a spesific bond in a moleular entity

dummy@example.com (saeed_E) — Mon, 26 May 2025 16:46:33 +0000

Dear Tian,
If possible, please let me know how to compute the value of the dipole moment for a given specific bond in a molecular entity using Multiwfn.

Best regards,
Saeed