[DFTB-Plus-User] Can I use only one translation vector in a DFTB calculation?

Ismael Ortiz Verano isortiz at udca.edu.co
Thu Mar 31 15:52:26 CEST 2016


I want to calculate some properties of a polymer using DFTB+, but when I
try to use the  "Periodic = Yes" keyword, the program looks for three
translation vectors, while a polymer has only one TV. Any suggest?


*Ismael Ortiz Verano*
Docente de Química
Facultad de Ciencias
Universidad de Ciencias Aplicadas y Ambientales
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20160331/e04fa40b/attachment.html>

More information about the DFTB-Plus-User mailing list