Transition density: ADFview

You can use ADFview to view orbitals etc, but also to have a look at the transition density. At this moment ADFview cannot generate this field automatically, it needs to be calculated first using DENSF. The ADFinput defaults are such that if you perform an excitation calculation, DENSF will automatically calculate the corresponding transitions densities. So we will start ADFview and next load the .t41 file generated by DENSF:

Select 'View' from the 'SCM' menu
Select 'Open' from the 'File' menu
In the file-select pop-up, choose to see all .t41 files using the pop-up menu at the bottom
Select the .t41 file from your calculation (ethene-exci.t41)
Click 'Open'
Select 'Double Isosurface' from the 'Add' menu

In the field pull-down menu (in the control bar for the double isosurface) you will now find an entry 'Transition Density', and if you select that you will find all transition densities that are available.

In this case lets select the transition density that belongs to the biggest peak: the Singlet-Singlet 1B3u excitation:

Select the 'Transition Density->TransDens_SS_B3.u_Fitdensity_1' field
Change the isovalue to 0.003
Rotate the molecule a little

The resolution is rather coarse, you can use interpolation to get a better picture. Or you can set the default grid to use to Medium (in ADFinput in the 'Densities, Potential, Orbitals' panel).

 

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