DFT calculated in the crystal phase(periodic boundary conditions).
tuncayk... at gmail.com
Thu Nov 2 10:29:38 UTC 2017
I calculated the *IR, NMR * of an organic molecule in the gas phase with
the Gaussianda09 program.
I have to do the calculations(IR, NMR,* lattice energy) * of the same
molecule in the crystal phase. I have this cif file of this molecule.
I have never used CP2K before.
May you help me please?
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