Author Topic: wavefunction analysis : CDA etc.  (Read 4468 times)


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wavefunction analysis : CDA etc.
« on: June 06, 2008, 01:48:49 am »
Hi all,
I want to analyze/compare the backbonding, and repulsive contributions to adsorption/interaction energies of a series of transition metal-CO2 complexes. I know that g03 MOs can be analyzed via CDA. Are there similar (free) tools available for analysis of  MOs from turbomole calculations ?