Talk on Computational Chemistry is finished. Learned a few things on the introduction to the field:
- A number of computational chemistry software but ORCA looks the best at the moment.
- Simplified Schrodinger equation Hamiltonian x Wave Function = Energy x Wave Function
- Schrodinger equation does not take into account relativity effects, need Dirac equation for it!
- The role of Schrodinger equation on electron orbitals.
- Guassian LCAO
- Density Functional Theory