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#1 Re: Multiwfn and wavefunction analysis » Energy implementation of the ETS-NOCV analysis » 2026-05-26 06:01:58
Thank you Prof. I have another difficulty. In the manual of the example of ETS-NOCV analysis (CO-BH3) example, on page 910-911, there is a discussion on studying the composition of NOCV pairs and orbitals. One of the output from using menu 14 (Calculate composition of NOCV paris and orbitals) is the following
Contribution of various types of shells to NOCV pair/orbitals:
In the manual, there is no discussion on the meaning of the analysis. Is there any other way I can know the meaning of these numbers?
#2 Multiwfn and wavefunction analysis » Energy implementation of the ETS-NOCV analysis » 2026-03-18 07:41:58
- farid
- Replies: 3
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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