Dear VASP masters,
Is it possible to determine the symmetry of the ground electronic state of molecules from VASP calcualtion results?
If so, how can I do it?
Another question is: to my understanding, VASP is based on DFT. Using DFT, electronic ground state energy is determined. Is it possible to use VASP to calculate the excited electronic energies according to the orthogonal property of electronic states? Just curious.
Thanks
symmetry of the ground electronic state
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zlch5
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symmetry of the ground electronic state
Last edited by zlch5 on Mon Nov 26, 2007 10:48 pm, edited 1 time in total.
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admin
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symmetry of the ground electronic state
1) the symmetry analysis gives a short hint of the molecule's symmetry. I am not sure what you mean by 'symmetry of the electronic ground state'. In any case, there is NO symmetry analysis on the wavefunction of the ground state.
2) within standard DFT this is not possible. The new release of VASP (5.1) will include an implementation of the GW-formalism to calculate electronic excitations from the ground state.
2) within standard DFT this is not possible. The new release of VASP (5.1) will include an implementation of the GW-formalism to calculate electronic excitations from the ground state.
Last edited by admin on Tue Nov 27, 2007 2:44 pm, edited 1 time in total.