Optimized geometry is different from G09 or Quantum espresso.


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PDOS calculation with nwchem
I have optimized Dye-TiO2 cluster with nwchem for the analysis of different photovoltaic properties of solar cell application.
But I have unable to calculate atom wise Projected density of states for Dye and TiO2 cluster with nwchem.
Please help me to find out the process for PDOS calculation by NWCHEM.