How do I calculate electronic transitions
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stern
How do I calculate electronic transitions
I would like to calculate all the electronic transitions for the first, say, 10 excited states. I am very new to VASP, but in GAMESS this is easily accomplished with a configuration interaction calculation. Is this possible? Also, I am not sure what the best KPOINTS choice is. I have a simple monoclinic system with about 88 atoms in the unit cell.
Last edited by stern on Wed May 30, 2007 6:40 pm, edited 1 time in total.
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admin
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How do I calculate electronic transitions
VASP(rel. 4.6) is based on DFT, which is a ground state theory (other than CI/HF), therefore any information about excited states has to be taken with care.
KPOINTS has to be converged, as for all bulk calcutations (for the ground state as well), please check E vs k-mesh (with a Monkhurst-Pack mesh).
In principle, occupancies can be set explicitelty in VASP by setting FERWE (please have a look in the manual), however, please mind the transition momentum selection rules if you do this.
KPOINTS has to be converged, as for all bulk calcutations (for the ground state as well), please check E vs k-mesh (with a Monkhurst-Pack mesh).
In principle, occupancies can be set explicitelty in VASP by setting FERWE (please have a look in the manual), however, please mind the transition momentum selection rules if you do this.
Last edited by admin on Thu May 31, 2007 11:35 am, edited 1 time in total.