Skip to Content

Analyze MO compositions tool

Use the Analyze MO compositions tool to analyze the molecular orbitals composition in the most usage way.
You can customize different filters, thresholds etc. and as a result Chemissian will calculate
"on fly" atomic contributions to molecular orbitals using Mulliken, Simple schemes or direct MO-LCAO expansion in accordance with your requirements in sorted by magnitude way.
The results of the calculations can be saved into text file.

To show Analyze MO compositions tool click the menu Tools ---> AO Populations in each MO
  • To the right of the appeared window select one of the calculations of your document;
  • In the Contributions types section select calculation scheme: Simple or Mulliken (notice that for Mulliken-scheme overlap integrals will be calculated, so the coefficients matrix must be nonsingular) or original MO-LCAO decoposition;
  • Set, how to group contributions (by atomic orbitals, by atomic shells, by "spherical harmonics", by atoms or by fragments)
  • In the Filter section you can choose filter by atoms and atomic orbitals, shells, fragments, etc
  • Set the threshold to include only those MO-LCAO coefficients which are more or equal to this threshold by magnitude
  • In the MO cut section set the MO filter to select only MOs:

  - by their numbers (set numbers of occupied and virtual orbitals)
  - by energy (set energy range)
You can choose/change all the options and Chemissian will update "on fly" the left window space where the calculation result is presented.
Press the Save button in the lower right corner of the window to save the calculation result into a text file.