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Analyze MO composition - contributions to each molecular orbital

Analyze MO composition - contributions to each molecular orbital

In the figure the work with Analyze MO compositions tool is presented.

Use the tool to analyze the molecular orbitals composition in the most usage way. You can customize different filters (by atomic orbitals, by atomic shells, by "spherical harmonics", by atoms or by fragments, e.g. select only "dxy" orbitals or only contributions from fragments (i.e. groups of atoms - e.g., metal and ligand in your organometallic complex) "Metal" and "Ligand" as presented in the figure below), thresholds (0.05 in the current example) etc. and as a result Chemissian will calculate "on fly" corresponding contributions to molecular orbitals using Mulliken, Simple schemes or direct LCAO-MO expansion in accordance with your requirements in sorted by magnitude way. The results of the calculations can be saved into text file.

Contribution from all fragmets:

Contributions only from Metal (rhodium) and Ligands (four CHOO groups):

see also