How to perform Molecular Geometry Optimization using RIPER and JOBEX of TURBOMOLE? [TUTORIAL]
Channel: Phys Whiz
Date: 2023-05-29

In this tutorial, I walk you through the procedure of optimizing the geometry of a molecule using the RIPER module and JOBEX script of TURBOMOLE.

Here are the files used in the tutorial: https://www.bragitoff.com/wp-content/uploads/2023/05/benzene_geom_opt_riper.zip

TURBOMOLE Documentation: https://www.turbomole.org/turbomole/turbomole-documentation/
TURBOMOLE Tutorials Playlist: https://www.youtube.com/playlist?list=PLUhYFZgYOn8eyto8fKCjzzcUo_5bcVMWk

Timestamps:
00:00 Introduction
00:44 Setting up the environment
03:27 Creating the project directory 
03:55 Creating the coord file
05:00 Use define to create the control/input file
06:14 Run RIPER to make sure everything is working as expected
07:24 Geometry optimization command (jobex) exaplanation
10:28 Run Jobex (Geometry Optimization)
11:35 Going through the output files generated by jobex

Jobex command used in the tutorial: 
jobex -np 4 -c 100 -gcart 5 -energy 7 -riper -keep