Can multiwfn software perform the BET analysis ?

aitouna

Hello everybody,
Can multiwfn software perform the BET analysis ? (BET : Bonding Evolution Theory)
How we can do this analysis for studying cycloaddition reaction ?



Sincerely,

sobereva

Multiwfn can do this very easily.
Essentially, the BET is analyzing the variation of attractors of electron localization function (ELF) along IRC. As illustrated in the Section 4.17.2 of Multiwfn manual, the main function 17 (basin analysis) of Multiwfn can locate position of ELF attractors.

This paper is an instance: https://doi.org/10.1007/s11224-019-01400-2 (Fig. 6 and Fig. 7), the authors employed Multiwfn to study character of ELF attactors for a few featured IRC point and discussed change in electronic structure during chemical reaction.

aitouna

Thank you very much for the help.