Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
Pages: 1
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).
Pages: 1