ChemDraw to Gaussian Tutorial | Energy Minimization in Chem3D & Geometry Optimization Step-by-Step

Welcome to the Computational Chemistry Course – a complete guide from beginner to advanced level! 🚀

Learn how to go from ChemDraw to Gaussian in this complete computational chemistry tutorial. 🚀

In this video, I’ll guide you through the essential workflow every quantum chemistry beginner should know:
🔹 Draw molecules in ChemDraw
🔹 Perform energy minimization in Chem3D
🔹 Export and edit a Gaussian input file (.gjf)
🔹 Run geometry optimization using Gaussian

This step-by-step guide is perfect for:
✔️ Students learning computational chemistry
✔️ Beginners in Gaussian software & DFT
✔️ Researchers working with molecular modeling and quantum simulations

📌 By the end of this video, you’ll know how to:

Build molecular structures in ChemDraw

Refine structures using Chem3D’s energy minimization

Prepare Gaussian input for geometry optimization

Understand Gaussian input sections (route, title, charge, multiplicity, coordinates)

👉 Next Tutorial: Analyzing Gaussian Results (optimized geometry, HOMO/LUMO, vibrational frequencies)

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Видео ChemDraw to Gaussian Tutorial | Energy Minimization in Chem3D & Geometry Optimization Step-by-Step канала CompChem Hub