Author Topic: transiton state search  (Read 986 times)

Aleksandar Staykov

  • Newbie
  • *
  • Posts: 2
  • Karma: +0/-0
transiton state search
« on: December 31, 2018, 12:13:41 pm »
I can see that RIPER is getting better and more useful with every next version of TURBOMOLE. Geometry optimization of larger periodic systems is more and more efficient. I can't help but ask the question: is RIPER ready for heterogeneous catalysis studies? Can we already run a translon state search and if yes, how? Alternatively, is there a LST/QST path optimization or NEB avaliable?

Regards,
Alex

Marek Sierka

  • Developers
  • Jr. Member
  • *
  • Posts: 16
  • Karma: +0/-0
    • Sierkalab
Re: transiton state search
« Reply #1 on: January 02, 2019, 04:13:55 pm »
Hi Alex,

with few simple modifications riper can be used with the woelfling-job script, which performs a self-consistent optimization of the reaction path. Please email the support team at turbomole@cosmologic.de to get the modified script.

Marek

Aleksandar Staykov

  • Newbie
  • *
  • Posts: 2
  • Karma: +0/-0
Re: transiton state search
« Reply #2 on: January 03, 2019, 03:17:00 am »
Dear Dr. Sierka,

Thank you very much! I will contact the support.

Regards,
Alex