How to use Multiwfn software (for charge density and ELF analysis)?

Question

I am interested to learn the use of multifwn software. I have windows OS.

Mostly I am interested to see the charge density and ELF, particularly in non-atomic locations. Can anyone guide me, starting from installation as well as which flags are important, etc (may be screenshots will be helpful)?

I have 3D cube file of charge density.

Thanks in advance.

Answer 1

Complementing the @VandanRevanur answer, the MULTIWFN manual (Development version: 3.8(dev)) has many examples about how to use the software. In particular, there are two examples about how to calculate the Electron Localization Function. The chapter 4 is dedicated to working Tutorials and Example where you can find these two related:

• 4.5.1 Electron localization function of chlorine trifluoride (page 479),
• 4.5.3 Calculate ELF-$\sigma$ and ELF-$\pi$ to study aromaticity of benzene (page 482).
• Plotting electron localization function (ELF) isosurface using Multiwfn and ChimeraX

Also, there is forum in English: http://sobereva.com/wfnbbs/

I also recommend that you get a look about the use of the settings.ini file, where you can modify many parameters about drawing, exporting format/quality of images, number of processors, etc.

Another useful recommendation is to use an input file with all the commands you need to get the calculations done. This will save you time and will ensure that you don't miss a command.

For example, this input file I use to calculate the critical points, the Hirshfeld, Voronoi and corrected Hirshfeld atomic charges:

2   <- Topological analysis
2   <- Search CPs from nuclear positions
3   <- Search CPs from midpoint of atom pairs
8   <- Generate the path connected (3,-3) and (3,-1)    #9  <- Generate the path connected (3,+1) and (3,+3)
-5  <- Modify or print detail or export paths, or calculate property along a path
1   <- Print summary of paths
4       <- Save points of all paths to paths.txt in current folder
6       <- Export paths as paths.pdb file in current folder
0       <- Return
0   <- Print and visualize all generated CPs, paths and surfaces
-4  <- Modify or export CPs (critical points)
-1  <- Print summary of CPs (in Angstrom)
4   <- Save CPs to CPs.txt in current folder
6   <- Export CPs as CPs.pdb file in current folder
0   <- Return
7       <- Show real space function values at specific CP or all CPs
0       <- If input 0, then properties of all CPs will be outputted to CPprop.txt in current folder
-10 <- Return
7       <- Population analysis and calculation of atomic charge
1       <- Hirshfeld atomic charge
1       <- Use build-in sphericalized atomic densities in free-states (more convenient)
n
2       <- Voronoi deformation density (VDD) atom population
1       <- Use build-in sphericalized atomic densities in free-states (more convenient)
n
11      <- Atomic dipole corrected Hirshfeld atomic charge (ADCH) (recommended)
1       <- Use build-in sphericalized atomic densities in free-states (more convenient)
n
0       <- Return
-10

You use the input file as:

Multiwfn wavefunction_file < input_file.in > output_file.out

Here is another script I used to do the topological calculation and then export some properties (electron density, electron density Laplacian, ELF and LOL indexes) as 2D maps (with/without labels, level lines, colour, etc.):

2   <- Topological analysis
2   <- Search CPs from nuclear positions
3   <- Search CPs from midpoint of atom pairs
8   <- Generate the path connected (3,-3) and (3,-1)
9   <- Generate the path connected (3,+1) and (3,+3)
-5  <- Modify or print detail or export paths, or calculate property along a path
1   <- Print summary of paths
0       <- Return
0   <- Print and visualize all generated CPs, paths and surfaces
-4  <- Modify or export CPs (critical points)
-1  <- Print summary of CPs (in Angstrom)
4   <- Save CPs to CPs.txt in current folder
6   <- Export CPs as CPs.pdb file in current folder
0   <- Return
7       <- Show real space function values at specific CP or all CPs
0       <- If input 0, then properties of all CPs will be outputted to CPprop.txt in current folder
-10 <- Return
4   <- Output and plot specific property in a plane
1   <- Electron Density
6   <- Gradient lines map with/without contour lines
300,300 <- How many grids in the two dimensions respectively?
-1      <- Set translation and rotation of the map for plane types 4 and 5
0,0

-73.5
4   <- Define the plane to be plotted: Define by three atoms
121,95,104  <- Number of atoms
-8  <- Change length unit of the graph to Angstrom
-3      <- Change other plotting settings
1       <- Toggle reversing ticks, current: No
0       <- Return
6   <- Generate and show interbasin paths
15  <- Draw a contour line of vdW surface (electron density=0.001)
0   <- Save the graph to a file   ! dislin.png ElectronDensityGradientLines_AtomLabels_vdW
1   <- Disable showing atom labels and reference point
0   <- Save the graph to a file    ! dislin_1.png ElectronDensityGradientLines_woAtomLabels_vdW
2   <- Enable showing isovalue on contour lines
35  <- Input label size   e.g. 30
0   <- Save the graph to a file       ! dislin_2.png ElectronDensityGradientLines_woAtomLabels_vdW_Isovalues
-5  <- Return to main menu
4   <- Output and plot specific property in a plane
1   <- Electron Density
1   <- Color-filled map
300,300 <- How many grids in the two dimensions respectively?
-1      <- Set translation and rotation of the map for plane types 4 and 5
0,0

-73.5
4   <- Define the plane to be plotted: Define by three atoms
121,95,104  <- Number of atoms
4   <- Enable showing atom labels and reference point
5   <- Use which color for labelling atoms? (1/2/3/4/5 = Red/Green/Blue/White/Black 6/7/8/9/10 = Gray/Cyan/Yellow/Orange/Magenta 11/12/13/14 = Crimson/Dark green/Purple/Brown)
0   <- Save the graph to a file  ! dislin_3.png ElectronDensityColor_filledMap_AtomLabels
2   <- Enable showing contour lines
0   <- Save the graph to a file  ! dislin_4.png ElectronDensityColor_filledMap_AtomLabels_CountorLines
15  <- Draw a contour line of vdW surface (electron density=0.001)
0   <- Save the graph to a file       ! dislin_5.png ElectronDensityColor_filledMap_AtomLabels_CountorLines_vdW
2   <- Disable showing contour lines
0   <- Save the graph to a file ! dislin_6.png ElectronDensityColor_filledMap_AtomLabels_vdW
-5  <- Return to main menu
4   <- Output and plot specific property in a plane
3   <-  Laplacian of electron density
1   <- Color-filled map
300,300 <- How many grids in the two dimensions respectively?
-1      <- Set translation and rotation of the map for plane types 4 and 5
0,0

-73.5
4   <- Define the plane to be plotted: Define by three atoms
121,95,104  <- Number of atoms
4    <- Disable showing atom labels and reference point
0   <- Save the graph to a file ! dislin_7.png LaplacianElectronDensityColor_filledMap
2   <- Enable showing contour lines
0   <- Save the graph to a file ! dislin_8.png LaplacianElectronDensityColor_filledMap_CountorLines
15  <- Draw a contour line of vdW surface (electron density=0.001)
0   <- Save the graph to a file       ! dislin_9.png LaplacianElectronDensityColor_filledMap_CountorLines_vdW
2   <- Disable showing contour lines
0   <- Save the graph to a file ! disli_10.png LaplacianElectronDensityColor_filledMap_vdW
-5      <- Return to main menu
4   <- Output and plot specific property in a plane
9       <- Electron Localization Function (ELF)
1       <- Color-filled map
300,300 <- How many grids in the two dimensions respectively?
-1      <- Set translation and rotation of the map for plane types 4 and 5
0,0

-73.5
4   <- Define the plane to be plotted: Define by three atoms
121,95,104  <- Number of atoms
0   <- Save the graph to a file ! disli_11.png ELFColor_filledMap
2       <- Enable showing contour lines
0   <- Save the graph to a file ! disli_12.png ELFColor_filledMap_CountorLines
15  <- Draw a contour line of vdW surface (electron density=0.001)
0   <- Save the graph to a file       ! disli_13.png ELFColor_filledMap_CountorLines_vdW
2   <- Disable showing contour lines
0   <- Save the graph to a file ! disli_14.png ELFColor_filledMap_vdW
-5  <- Return to main menu
4   <- Output and plot specific property in a plane
10      <- Localized orbital locator (LOL)
1       <- Color-filled map
300,300 <- How many grids in the two dimensions respectively?
-1      <- Set translation and rotation of the map for plane types 4 and 5
0,0

-73.5
4   <- Define the plane to be plotted: Define by three atoms
121,95,104  <- Number of atoms
0   <- Save the graph to a file ! disli_15.png LOLColor_filledMap
2   <- Enable showing contour lines
0   <- Save the graph to a file ! disli_16.png LOLColor_filledMap_CountorLines
15  <- Draw a contour line of vdW surface (electron density=0.001)
0   <- Save the graph to a file       ! disli_17.png LOLColor_filledMap_CountorLines_vdW
2   <- Disable showing contour lines
0   <- Save the graph to a file ! disli_18.png LOLColor_filledMap_vdW
-5  <- Return to main menu
4   <- Output and plot specific property in a plane
1   <- Electron Density
6   <- Gradient lines map with/without contour lines
300,300 <- How many grids in the two dimensions respectively?
-1      <- Set translation and rotation of the map for plane types 4 and 5
0,0

-73.5
4   <- Define the plane to be plotted: Define by three atoms
121,95,104  <- Number of atoms
-3      <- Change other plotting settings
1       <- Toggle reversing ticks, current: No
0       <- Return
18      <- Change style of atomic labels: Only plot element symbol
3       <- Plot both element symbol and atomic index
0   <- Save the graph to a file   ! disli_19.png ElectronDensityGradientLines_AtomLabels
-5  <- Return to main menu
-10 <- Exit

Answer 2

The multiwfn homepage is well documented and loaded with all the information you need.

I quote and perhaps paraphrase some of the relevant information here:

• You can find helpful videos Youtube channel with many demos: Multiwfn-Youtube-Channel

  Some possibly helpful videos for you:

  Regarding ELF

  Regarding Charge of a molecule

• Detailed Installation Instructions here: Instructions (Use a default translator extension such as Google translate to translate the webpage from Chinese to English. It does a fairly good job of translating the page)

• FAQ page of Multiwfn: FAQ

• Multiwfn Discussion forum page: Forum (Again use a translator)