Molecular Modeling and its applications
Molecular Modeling and its applications
1. Hartree-Fock
1.1 Variational Principle
- Lagrange multipliers
- General properties of HF solutions
- Spherically symmetric potentials
- Brillouin’s theorem
- Koopmans’ theorem
2. Post-HF methods
- Electronic correlation
- Configurations Interaction (CI)
- Perturbation theory
3. Density Functional Theory
- Introduction. Functionals
- Hohenbergh-Kohn’s theorem
- Kohn-Sham’s approximation
- Local Density Approximation (LDA)
- Gradient corrected functionals
- X-Alpha approximation
- Hybrid functionals
- Conceptual DFT
- Fukui indexes
- Local Hardness/Softness
- Chemical potential
4. Basis functions
- Introduction. Basis in vector space
- Nuclei centered basis sets
- Slater type orbitals. Minimal basis
- Primitive Gaussian Functions contraction schemes
- Split Valence Basis Sets by J. Pople
5. Population analysis methods
- Mulliken’s population analysis
- Atoms in Molecules (AIM)
6. Semiempyrical methods
- Introduction
- Extended Hückel method
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.
Thank you, Tiago!
I’m glad to know you find it useful. I will try to address some of the topics above. Any suggestions on which one to begin with?
Have a nice day!
Well, I’m working with DFT methods for estimating polarizabilities and hyperpolarizabilities, maybe that’s a good start
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
Ragav
Nice blog, awesome topics. Anything about CI or CC?
Hello, There is a post on CC and other post-HF methods but its rather short. Maybe it is time to write it again.
Thanks for reading!
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