TURBOMOLE Tutorial: Geometry Optimization and Vibrational Frequency Analysis using TmoleX GUI скачать в хорошем качестве

TURBOMOLE Tutorial: Geometry Optimization and Vibrational Frequency Analysis using TmoleX GUI

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/... Ibuprofen Coordinate file after xTB pre-optimization (XYZ format): https://www.bragitoff.com/wp-content/... Official Links: TURBOMOLE Official Website: https://www.turbomole.org/ TURBOMOLE Manual and Documentation: https://www.turbomole.org/turbomole/t... Tutorial Instructor: Dr. Manas Sharma https://manas.bragitoff.com