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#1 2026-03-18 07:41:58
- farid
- Member
- Registered: 2026-03-18
- Posts: 1
Energy implementation of the ETS-NOCV analysis
Hi Prof. Tian Lu,
On page 328 of the manual (in section 3.26.2), it is stated (in red font) that the energy implementation in Multiwfn 3.8 is not calculated in a strict way as the standard ETS-NOCV method. Is this still true? I want to get accurate orbital energy. This is because I've performed the ETS-NOCV between two pairs of compounds, and their interaction energy are close to each other (within +/-3kcal/mol).
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#2 2026-03-19 00:23:38
Re: Energy implementation of the ETS-NOCV analysis
It's true. The effect of this approximation is usually negligible.
If you want to obtain exact total orbital interaction energy, it is suggested to use sobEDA method (J. Phys. Chem. A 2023, 127, 7023−7035). The sum of all NOCV pair contributions may be scaled to the exact value to derive slightly more accurate contribution of each NOCV pair.
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