Fragments Contributions window
Summary
Use the Fragments Contributions window to obtain the contributions from molecular fragments (i.e. groups of atoms) into the selected (with Orbital/Peak Selection tool) MO as pie diagram.
Contributions may be calculated using the Simple or Mulliken schemes.
Usage
To show the Fragments Contributions window click the menu Window --> Fragments Contributions.
To decompose molecule into fragments click the
icon or click the menu Edit --> Configure molecule fragmentation.
In the appeared window "Configure fragmentation" in the left list select the molecule of interest and press Add button, type fragment name, select drawing color and numbers of atoms (from which the fragment is consisted) e.g. 2 - 7, 9 - 18:
To change options for the added fragment click the Change button.
After the molecule is decomposed into fragments click OK button.
Thus when you select molecular orbitals in the Molecular orbitals editor with the Orbital/Peak Selection tool in the Fragments Contributions window you will see the contributions of fragments in this MO:
Switch between the "Simple" and "Mulliken" calculation schemes of the contributions estimating in the drop-down list at the bottom of the Fragments Contributions window.
Click the menu View --> Show fragments contributions on MO to show fragments contributions directly on the MOs:
Use the Fragments Contributions window to obtain the contributions from molecular fragments (i.e. groups of atoms) into the selected (with Orbital/Peak Selection tool) MO as pie diagram.
Contributions may be calculated using the Simple or Mulliken schemes.
Usage
To show the Fragments Contributions window click the menu Window --> Fragments Contributions.
To decompose molecule into fragments click the
icon or click the menu Edit --> Configure molecule fragmentation.
In the appeared window "Configure fragmentation" in the left list select the molecule of interest and press Add button, type fragment name, select drawing color and numbers of atoms (from which the fragment is consisted) e.g. 2 - 7, 9 - 18:
To change options for the added fragment click the Change button.
After the molecule is decomposed into fragments click OK button.
Thus when you select molecular orbitals in the Molecular orbitals editor with the Orbital/Peak Selection tool in the Fragments Contributions window you will see the contributions of fragments in this MO:
Switch between the "Simple" and "Mulliken" calculation schemes of the contributions estimating in the drop-down list at the bottom of the Fragments Contributions window.
Click the menu View --> Show fragments contributions on MO to show fragments contributions directly on the MOs: