Auto MultiWFN options in Moilin

If the structure has been optimized using Orca at a higher level than AM1 then Click the MWF toolbar button



The options are

1 Start MultiWFN. This will open the DOS MultiWFN interface

2 MO cube files for Chimera plots. This option will generate Chimera plot files for a series of molecular orbitals given in a comma delimited list.

3 Calculate the Electron Localization function. There is a tutorial on ELF / TOPMOD

4 LOBA calculation of Oxidation state.

5 Electrostatic Potential Surface

6 Hirshfeld Charges. This option will calculate Hirshfeld charges which can be viewed using Setup / Atom labels / Atom charge labels

7 Generate a spin density cube file if the system has unpaired electrons

8 Open the MultiWFN manual if it is called manual.pdf and is in c:\multiwfn/manual.