/C343-Computational-Chemistry-Lab

Contains exercises for C343 Computational Lab. Quantum Calculations are done using Gaussian 9. Codes written in Python.

Primary LanguagePython

C343-Computational-Chemistry-Lab

1. Isotope Effects in Chemical Reactions

2. Simulated Vibrational, Rovibrational and Rotational Raman Spectra

3. Simulation of Electronic Spectra of Molecules

4. Tunneling Splitting in Ammonia