TURBOMOLE Users Forum

TURBOMOLE Modules => Riper => Topic started by: Aleksandar Staykov on December 31, 2018, 12:13:41 PM

Title: transiton state search
Post by: Aleksandar Staykov 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

Title: Re: transiton state search
Post by: mas 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

Title: Re: transiton state search
Post by: Aleksandar Staykov on January 03, 2019, 03:17:00 AM

Dear Dr. Sierka,

Thank you very much! I will contact the support.

Regards,
Alex