How to Calculate the Electrostatic Potential of Molecules Using VASP, Multiwfn, and VMD
The common method for calculating the electrostatic potential of molecules is using Gaussian software, but what many do not know is that VASP can also be used. The specific method is as follows: (1) Optimize the molecular structure; (2) Perform static calculations: Add parameters to the INCAR file to generate CHGCAR and LOCPOT (LCHARG = … Read more