Author Topic: periodic boundary conditions in turbomole 6.5?  (Read 2310 times)

inozerox

  • Jr. Member
  • **
  • Posts: 24
  • Karma: +0/-0
periodic boundary conditions in turbomole 6.5?
« on: September 24, 2014, 08:26:54 pm »
Hi everyone:

I want to execute a geometry optimization with Turbomole 6.5. But I want to do using periodic boundary conditions performance because my system is a solid.

My question is:

Is there any way to do this in TURBOMOLE 6.5?

regards.

christof.haettig

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 258
  • Karma: +0/-0
    • Hattig's Group at the RUB
Re: periodic boundary conditions in turbomole 6.5?
« Reply #1 on: October 01, 2015, 10:43:06 am »
The answer is no.

If you update your version to 7.0 you get a periodic DFT program. (The possibility for structure optimizations will follow in future releases)