DFT calculated in the crystal phase(periodic boundary conditions).

Taha55 tuncayk... at gmail.com
Thu Nov 2 11:29:38 CET 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.html>


More information about the CP2K-user mailing list