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#1 2025-05-26 16:46:33
- saeed_E
- Member
- Registered: 2019-12-21
- Posts: 302
How to compute dipole moment for a spesific bond in a moleular entity
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
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#2 2025-05-28 01:03:14
Re: How to compute dipole moment for a spesific bond in a moleular entity
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
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