Hello Everyone,
I am wondering how to calculate the zero point energy ? Or is it included in the total energy EO in the OUTCAR file ?
Thank you
Zero Point energy
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des
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Zero Point energy
Last edited by des on Sun Aug 13, 2006 9:11 pm, edited 1 time in total.
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tjf
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Zero Point energy
For a periodic system you need to calculate the phonon density of states. See the discussion here:
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.1543
For an isolated molecule you need to do the vibrational analysis, just like any other quantum chemistry approach.
<span class='smallblacktext'>[ Edited Mon Aug 14 2006, 12:21PM ]</span>
http://cms.mpi.univie.ac.at/vasp-forum/ ... php?4.1543
For an isolated molecule you need to do the vibrational analysis, just like any other quantum chemistry approach.
<span class='smallblacktext'>[ Edited Mon Aug 14 2006, 12:21PM ]</span>
Last edited by tjf on Mon Aug 14, 2006 10:20 am, edited 1 time in total.