DFT calculated in the crystal phase(periodic boundary conditions).
Taha55
tuncayk... at gmail.com
Thu Nov 2 10:29:38 UTC 2017
Hello;
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?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20171102/203caa6f/attachment.htm>
More information about the CP2K-user
mailing list