TURBOMOLE Users Forum

TURBOMOLE Modules => Molecular Properties, Wavefunction Analysis, and Interfaces to Visualization Tools => Topic started by: wwwups on June 06, 2008, 01:48:49 AM

Title: wavefunction analysis : CDA etc.
Post by: wwwups 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 ?
Thanks,
Pradeep