标题: Procedure to calculate Vmax and Vmin in molecular electrostatic potential sur... [打印本页] 作者Author: Angat@123 时间: 2022-2-3 21:16 标题: Procedure to calculate Vmax and Vmin in molecular electrostatic potential sur... Dear All
can anyone help to know about the procedure for calculating the Vmin and Vmax in MESP.
As reported in researcha article ""Antiaromaticity–Aromaticity Interplay in Fused Benzenoid Systems Using Molecular Electrostatic Potential Topology"" https://doi.org/10.1021/acs.jpca.1c04286
Thanks 作者Author: sobereva 时间: 2022-2-3 21:48
Multiwfn (http://sobereva.com/multiwfn) is the most easy-to-use code to calculate Vmin and Vmax
If Vmin and Vmax refer to minimum and maximum of ESP in the whole 3D space, see Section 4.17.3 of Multiwfn manual for example.
If Vmin and Vmax refer to minimum and maximum of ESP over molecular surface, see Section 4.12.1 of Multiwfn manual for example.