B.E Artificial Intelligence and Machine Learning Introduction to Computational Chemistry Lab Syllabus - Mumbai University

Introduction to key software packages (e.g., Gaussian, 01 1 GAMESS)

• Setting up and running basic calculations 1 03 Interpreting output files 1 04 Fundamentals of Molecular interaction 1 05 Fundamentals of Chemical reaction 1 06 Prediction of molecular structure 1 List of Assignments / Tutorials

Module 1

• Research and summarize three key applications of computational chemistry in different fields (e.g., drug design, material science, environmental chemistry).

Module 2: Derive and explain the significance of the Schrödinger equation.

Module 3

• Define force fields and list their main components (bond stretching, angle bending, torsional interactions, non-bonded interactions).

Module 4

• Draw a simple PES for a diatomic molecule by hand or using a graphing software. Label the critical points (minima, maxima, saddle points).

Module 5: Download and install a molecular visualization software (e.g., Avogadro, VMD). Use the software to build and optimize the geometry of a small organic molecule (e.g., ethanol).Take screenshots of the optimized structure and include them in a report. Describe the process you followed and discuss any changes in bond lengths or angles observed during

• optimization.

Module 6: Follow a tutorial to perform a simple MD simulation of a water box using

• online resources or an introductory MD software package.