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.
⏱️ Timestamps:
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/…
Ibuprofen Coordinate file after xTB pre-optimization (XYZ format): https://www.bragitoff.com/wp-content/…
🎓 Tutorial Instructor:
Dr. Manas Sharma https://manas.bragitoff.com
Learn how to perform periodic DFT calculations using TURBOMOLE’s graphical user interface, TmoleX! In this detailed tutorial, we use a silicon crystal as an example to demonstrate the complete workflow — from setting up a periodic system and optimizing its geometry, to calculating its band structure and cohesive energy. Whether you’re new to periodic DFT in TURBOMOLE or transitioning from molecular to solid-state systems, this step-by-step guide will help you confidently set up and analyze 3D periodic calculations.
⏱️ Timestamps:
00:00 – Introduction and Overview
00:23 – Creating a New Project and Importing the Silicon CIF File
01:03 – Exploring the Structure, Periodicity, and Supercells
02:02 – Assigning Basis Sets and Atomic Attributes
02:30 – Setting Molecular Attributes and Generating Initial MOs
03:00 – Selecting Functional, Grid, and K-Point Mesh
03:46 – Performing Geometry Optimization with Cell Relaxation
04:18 – Checking Convergence and Extracting Band Gap
04:53 – Setting Up and Running Band Structure Calculations
05:47 – Visualizing and Interpreting the Band Structure
06:27 – Calculating Cohesive Energy from Bulk and Atomic Energies
08:13 – Results, Discussion, and Conclusion
📂 Useful Resources:
Silicon Primitive Cell CIF File: https://www.bragitoff.com/wp-content/…
Project and Input Files used in this tutorial: https://www.bragitoff.com/wp-content/…
🎓 Tutorial Instructor:
Dr. Manas Sharma https://manas.bragitoff.com
In Turbomole Tutorial #3, we perform DFT calculations with 2D Periodic Boundary Conditions (PBC) using TURBOMOLE and its GUI TmoleX. We compute the adsorption energy of a water molecule on a hexagonal Boron Nitride (hBN) monolayer and follow the full workflow: importing
structures, defining 2D periodicity, selecting basis sets, optimizing geometries, monitoring output from the shell, and extracting energies for the adsorption energy formula.
Ideal for work on 2D materials, surface chemistry, adsorption, or periodic DFT using Gaussian basis sets.
⭐ What You Will Learn
ls, cat, tail -f)Eads = E(hBN + H2O) − [E(hBN) + E(H2O)]📌 Adsorption Energy Result
WolframAlpha
📂 Download Files
📑 Reference Paper
🎥 Recommended Video
🖥 Useful Shell Commands
lsjob.last, control, MO files, etc.).cat filenamejob.last).tail -f filename📊 Energies Extracted from TURBOMOLE
| System | Total Energy (Ha) |
|---|---|
| hBN + H2O | −1350.8998596200 |
| hBN | −1274.5185685764 |
| H2O | −76.37689501109 |
Official Links
Tutorial Instructor
Dr. Manas Sharma https://manas.bragitoff.com