CCL: NBO for DFT available ?
i was wondering if there is a customized interface of the NBO-tool
(natural bond orbital analysis by Reed/Weinhold) for using in connection
with 'native' DFT-codes (like DeFT, deMon, DGauss, ...) as available
for common ab-initio/semiempirical codes (GaussianXX, GAMESS, Mopac ...).
I've realized that within G92/DFT this tool is available also for dft
calculations. Unfortunately I need this tool in connection with one of the
above mentioned 'native' dft codes.
Though the ks-orbitals do not have the same physical meaning as the canonical
hf-orbitals, is such a tool reliable for the description e.g. the metal-ligand
Are there other tools (maybe density difference maps, fragment orbital analysis,
for a qualitative and/or quantitative analysis of such interactions ?
Any suggestions or hints are grateful appreciated.
Many thankx in advance