Computational chemistry lab

Presentation Files

1. Basics of computational chemistry 🔗

2. Your first digital molecule 🔗

3. Geometry specification 🔗

4. Specifying Wavefunction 🔗

5. Method of Computation 🔗

6. Computable properties 🔗

7. Chemical Identifiers 🔗

8. Medicinal chemistry properties 🔗

9. Artificial intelligence in computational chemistry 🔗

10. G09 based presentation 🔗

Gaussian Program Files

• Basic Gaussian Programs 🔗

• QST2 input file for the reaction HCN → HNC 🔗

Quantum Espresso (QE)

• QE input files 🔗

Useful Links

• Gaussian 09 Tutorial 🔗

• Thermochemistry in Gaussian 🔗

• Computational Chemistry Comparison and Benchmark DataBase 🔗

Molecule Building

Use GaussView or Avogadro to build following molecules (Use point group symmetry option wherever is possible)