TURBOMOLE Users Forum

TURBOMOLE Modules => Jobex: Structure Optimization and Molecular Dynamics => Topic started by: marcovit_94 on December 03, 2023, 05:32:10 PM

Title: Help with Setting Up Surface Hopping MD Calculations
Post by: marcovit_94 on December 03, 2023, 05:32:10 PM

Hi everyone,

I'm trying to set up a surface hopping MD simulation in Turbomole and have run into some issues with my control and mdmaster files. I've hit an error that I'm not sure how to fix:

The required keyword was not found:
excitation
Adding it

File to read not found: excitationlog.1

---==> E R R O R

Issues in reading excitation energy
frog^@ ended ABNORMALLY

Could someone provide an example or point me to what might be missing or misconfigured in my input files? I've attached my current files for reference.

Thanks for any help you can offer!

Best,
Marco

Title: Re: Help with Setting Up Surface Hopping MD Calculations
Post by: flzheng525 on February 04, 2024, 08:34:55 PM

Hello,

Have you already found a solution to this problem? I also got the same problem. I would appreciate it very much if you can share your method to solve this problem.

Thanks a lot.
Alex