I have calculated the structure of a metal(Ag) complex for which the crystal structure data is available with us. The UV-vis spectrum of the complex shows a very strong absorption at ~250 nm and a weak absorption at ~370 nm. I took the optimized geometry and run a TD calculation with the following commands:

# td=(nstates=6) ub3lyp/gen pseudo=read scf=(xqc,maxcycles=500)

The results show (visualized in Gauss view) an absorption at ~390 nm (f=0.0773) but no absorption at 250 nm.

Kindly give your valuable suggestions.

Any help would be greatly appreciated.

More Kavitha Velappan's questions See All
Similar questions and discussions