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Course: Electronic Structure Methods.


Duration: 6 weeks


Course start: January 03  2022


Modality: Online


Spanish Language

about the course

About the course

Learn about the atomic and molecular electronic structure along with the basics of approximate methods. In addition, the student will learn the bases to perform computational calculations, determine geometries, electronic energies and molecular properties.



  1. The structure of the Atom

  2. Background of Quantum Mechanics

  3. The Schrödinger equation

  4. Multilectronic Atoms

  5. Hartree-Fock approximation

  6. Born-Oppenheimer approximation

  7. Potential Energy Surface

  8. Ab initio methods

  9. Semi empirical methods

  10. Functional Theory of Density

  11. Molecular Mechanics

  12. Molecular Dynamics and Monte Carlo


Complementary activities:


Practice 1: Geometry optimization

The student will learn the basic input commands to obtain geometries, vibrational frequencies of the study molecule and perform conformational analysis. Different methods and bases will be tested to compare the results. Free viewers such as Avogadro and VMD will be used to visualize the results.


Practice 2: Calculation of molecular properties

The student will learn to calculate different models of molecular charges, dipole moments, electrostatic potential and HOMO and LUMO boundary orbitals that will serve to carry out the Diels-Alder reaction. Finally, they will obtain descriptors of chemical reactivity from the Conceptual Density Functional Theory such as ionization energy and electronic affinity and hardness to evaluate the chemical behavior of a molecule.

Practice 3: Calculation of enthalpy of formation

The student will learn to calculate the enthalpy of formation of a molecule.

Do you want more to know more about the agenda? Download the PDF version 

What will you learn






Sarai vega

"It was a very complete course."

Investment $ 1,200 MN (60 US dollars)

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