Molecular Modeling and its applications

Molecular Modeling and its applications

1. Hartree-Fock

1.1 Variational Principle

    1. Lagrange multipliers
    2. General properties of HF solutions
      1. Spherically symmetric potentials
      2. Brillouin’s theorem
      3. Koopmans’ theorem

2. Post-HF methods

    1. Electronic correlation
    2. Configurations Interaction (CI)
    3. Perturbation theory

3. Density Functional Theory

    1. Introduction. Functionals
    2. Hohenbergh-Kohn’s theorem
    3. Kohn-Sham’s approximation
    4. Local Density Approximation (LDA)
    5. Gradient corrected functionals
    6. X-Alpha approximation
    7. Hybrid functionals
    8. Conceptual DFT
      1. Fukui indexes
      2. Local Hardness/Softness
      3. Chemical potential

4. Basis functions

    1. Introduction. Basis in vector space
    2. Nuclei centered basis sets
    3. Slater type orbitals. Minimal basis
    4. Primitive Gaussian Functions contraction schemes
    5. Split Valence Basis Sets by J. Pople

5. Population analysis methods

    1. Mulliken’s population analysis
    2. Atoms in Molecules (AIM)

6. Semiempyrical methods

    1. Introduction
    2. Extended Hückel method
  1. Fantastic blog! Since i’m a “beginner” in computational chemistry it helps me a lot in some questions. It would also be amazing if you post notes on the topics mentioned above! I would be delighted to read them. Thanks a lot. T.

  2. Well, I’m working with DFT methods for estimating polarizabilities and hyperpolarizabilities, maybe that’s a good start😀

  3. Dear Sir,

    Iam V.Ragavendran, working as an Assistant Professor in Sankara university, Kanchipuram.

    Iam doing my doctorate in the field of DFT. Now I want to learn the nbo and homo lumo calculations. I have taken tips from your blog and Iam working. But still iam lagging in learning things. Can u please help me in guiding some basics of nbo and homo lumo. where can I learn things. Guide me sir.

    Expecting your favourable reply


  4. Nice blog, awesome topics. Anything about CI or CC?

  5. Hi Joaquin!
    I have just started following your blog. It is certainly very interesting and I will recommend it as a “must read” resource for my students. And … best wishes from Cluj.
    Please let me know if you intend to come back to Cluj. I will be very glad to host you.

    All the best,

    • Thank you very much, Vasile, for your very kind words! I actually started this blog at UBB back in 2009. I would absolutely LOVE to go back in Cluj and whenever that happens I’ll let you know, thanks for your offer.

      Do you work at UBB? Haven’t we met before? Send me an email and let’s stay in touch! joaquin.barroso|at| I’d like to know more about you and your research.

      Have a nice day! Si multumesc pentru cuvintele tale

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