Learn how to perform geometry optimization and vibrational frequency calculations using TURBOMOLE's graphical user interface TmoleX! In this comprehensive tutorial, we use ibuprofen as an example molecule to demonstrate the complete workflow from structure setup to verifying if the optimized geometry is a true local minimum.
00:00 - Introduction and Overview
00:23 - Setting up New Project and Molecular Geometry
01:55 - Configuring Calculation Parameters (Basis Set, Method)
02:43 - Running Geometry Optimization
03:23 - Analyzing Optimization Results
04:17 - Vibrational Frequency Analysis Setup
04:49 - Frequency Results and Structure Validation
05:54 - Conclusion
This tutorial covers everything from basic setup to running calculations to analysis, making it perfect for beginners users of TURBOMOLE.
Useful Resources:
Input Files used in the tutorial: https://www.bragitoff.com/wp-content/uploads/2025/08/Project_and_Input_Files_TM_Tut_01_Ibuprofen_Geo_Opt_Vib_Freq.zip
Ibuprofen Coordinate file after xTB pre-optimization (XYZ format): https://www.bragitoff.com/wp-content/uploads/2025/08/Ibuprofen_init.xyz
Official Links:
TURBOMOLE Official Website: https://www.turbomole.org/
TURBOMOLE Manual and Documentation: https://www.turbomole.org/turbomole/turbomole-documentation/
Tutorial Instructor:
Dr. Manas Sharma
https://manas.bragitoff.com
