in adiabatic IP calculations i used the charge and multiplicity is +1, 2 for cation. but in the case of vetical IP i used +1, 1. i got an error that multiplicity error. so can anyone please tell how to calculate the vertical IP by using DFT?
The Charge and multiplicity of vertical and adiabatic IP calculations will be same. The difference is for adiabatic you need to optimize both where as for vertical make single point calculation for one electron less species. If you want to remove electron from a particular orbital you can see the OVGF procedure.
Dear Debasish sir, can you please i am still confuse in vertical IP calculations. can you please explain some more with any example.
For adiabatic calculations you need to optimize both (anion and cation) where as for vertical make single point calculation for one electron less species.
for more information please throughout this reference..
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