: Calculating and visualizing functions such as Electron Density , Electrostatic Potential (ESP) , Electron Localization Function (ELF) , and the Localized Orbital Locator (LOL) .
In the early days of quantum chemistry, after a long computation finished, researchers were often left with a cryptic output file and a single, stark number: the total energy. Was the molecule stable? Possibly. But why ? What electronic forces held it together? Where were the reactive spots? multiwfn
Multiwfn's versatility stems from its ability to perform over a hundred types of analyses. Its primary functions include: : Calculating and visualizing functions such as Electron
However, Dr. Lu has provided an exhaustive and over 50 real-world examples. The active user forum (hosted on the Kein Research Center website) is unusually helpful, with the developer personally answering detailed questions. Possibly
It can calculate and visualize various functions on a grid, including: