Wikiadmin: /* start AIMALL */

2023-11-19T03:51:03Z

start AIMALL

Wikiadmin: Created page with "=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=3..."

2020-11-25T04:31:32Z

Created page with "=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 <pre> %nprocs=12 %mem=3..."

New page

=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

<pre>
%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
</pre>

: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

Mod:Hunt Research Group:aim basics - Revision history

Wikiadmin: /* start AIMALL */

Wikiadmin: Created page with "=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=3..."

@@ Line 25: / Line 25: @@
 :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=