Example 1 : CH3COOH

1. 1.Compute wave function : GAUSSIAN09 input file, keyword wfn 

 

1.  

2. 2.Generate ELF and AIM initial guesses with guess 

 

1. This command generate the following files you have to consider:

   1. 1. CH3COOH_ebas.sbf  : ELF basin assignment at grid points 

   2. 2.CH3COOH_elf.sbf  : ELF values at grid points 

   3. 3.CH3COOH_rho.sbf  : density at grid points     

   4. 4.CH3COOH_rbas.sbf  : QTAIM assignment at grid points    

   5. 5.ch3cooh.res: guess output 

2. 3.generate varpop input 

   1. 1.wfn file 

   2. 2.available memory 

   3. 3.time limit before stop and intermediate calculation backup 

 

1. 4.run varpop 

   1. >varpop<data>elfguess.pop &

      The output shows that the ELF partition does not totally corresponds to a Lewis guess since the group localization volume V(C2,O2) merges the two components of the C=O.

      update_guess can be used to split this volume and also to change the label of the fifth volume to V(C1,H1)  

 

 

1. 1. 1. 1. run again varpop to get the optimized Lewis partition

       

 

 

        overall visualization:  density isosurface and colors for volumes

      use sbf2vtk

     [silvi@plijadur CH3COOH]$ sbf2vtk

  input sbf file name

CH3COOH_rho.sbf

  number of additional fields

1

  input sbf file name

CH3COOH_mut.sbf

     3757952  integers written on unit 1

silvi@plijadur CH3COOH]$ paraview &

 

click on file to open CH3COOH_rho.vtk, then apply, contour, apply change isosurface to 0.01 and apply

 

                       change coloring to basins and rotate the object.

 

To visualize a volume with paraview use select_glv

 

here glv n°10 v(C2,O2) has been selected

 

run wfn_to_cml to add a ball and stick model