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#1 2025-10-01 08:30:21
- wham09
- Member
- Registered: 2025-09-19
- Posts: 17
Help with bond order analysis
Dear all,
I have a few questions regarding Multiwfn's bond order analysis.
1. From what I read in the manual, the Wiberg bond order analysis seems to work well with diffuse functions. Am I correct?
2. Is the Laplacian bond order analysis sensitive to diffuse functions?
3. Is the Laplacian bond order analysis appropriate for carbon-boron bonds, where the boron atom is tetracoordinate, anionic boron-ate? An example would be alkyl trifluoroborate salt.
4. Is the Laplacian bond order analysis appropriate for carbon-palladium bonds?
Thank you very much in advance.
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#2 2025-10-01 10:02:43
Re: Help with bond order analysis
1 Wiberg bond order calculated based on original basis functions is not compatible with diffuse functions. Only Wiberg bond order based on NAO (natural atomic orbitals) can be calculated with diffuse functions.
2 LBO is extremely insensitive to diffuse functions, see original paper of LBO
3 LBO can be used in this case.
4 LBO commonly is not well suited for bonds involving transition metal atom.
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