start AIMALL

1.run a gaussian job with the command "output=wfx" include at the end of the file a line which identifies the *.wfn file

for example

%nprocs=12
%mem=36000MB
%chk=scn.chk

# sp b3lyp/6-311+g(d,p) empiricaldispersion=gd3bj int=ultrafine scf=conver=9
  geom=cartesian output=wfx

title

-1 1
 C                     0.        0.       -0.63025
 N                     0.        0.       -1.8064
 S                     0.        0.        1.02664

/work/test/scn.wfx

2. Launch AIMQB, under browse select the *.wfx file you created, a new window will open showing the progress of the AIMALL analysis

3. the resultant *.sum file will contain the numerical results

4. Launch AIMStudio to visualise the results, select under "open in new window" the *.sumviz file

the default is to show atoms and BCPs

Options in AIMStudio

1. density OR laplacian contour plots

choose contours->new 2D Grid

browse to your *.wfx file and select it (eg mine was hso4.wfx)

make sure the Function option is Rho (this is the default) or the Laplacian for that option

specify the grid, you can click on an atom, right click to save the coordinates for use in specifying the grid

a window will likely flash up and disappear especially if the molecule is small

goto main AIMStudio frame, click on File-> open in current window -> select the rho file (eg mine was hso4_rho.g2dviz)

click on each contour to find its value (you can use contours -> text -> clear values to remove them all)

to hide the contour use contours->contours to show , then choose your options

2. density or laplacian relief maps

choose relief maps->new 2D Grid

browse to your *.wfx file and select it (eg mine was hso4.wfx)

make sure the Function option is Rho (this is the default) or the Laplacian for that option

specify the grid, you can click on an atom, right click to save the coordinates for use in specifying the grid

a window will likely flash up and disappear especially if the molecule is small

goto main AIMStudio frame, click on File-> open in current window -> select the rho file (eg mine was hso4_rho_a.g2dviz) then click on Relief Map and tick the box

click on each contour to find its value (you can use contours -> text -> clear values to remove them all)

to hide the contour use contours->contours to show , then choose your options

3. to show the atomic basins and paths

choose basin paths -> new atomic basin paths

select the *.wfx file

select the plane these are plotted in

a window will likely flash up and disappear especially if the molecule is small

goto main AIMStudio frame, click on File-> open in current window -> navigate to the atomic files folder (eg mine is hso4_atomicfiles) select the *.basviz of the atoms you want

4. to show the interatomic surfaces

in AIMStudio Run->AIMQB->load *.wfx file, in the Properties tab tick "Write Interatomic Surfaces"

in AIMStudio File-> open in current window -> navigate to the atomic files folder (eg mine is hso4_atomicfiles) and select the *.iasviz files of atoms you want