A brief review of basic quantum mechanics, H-atom orbitals, Slater determinant, BO approximation, and molecules, property calculation (No derivation).
Introduction to HPC systems, basics of shell commands, job submission environment and drawing of molecules using a visual software (should include a visit to an HPC system explaining the different components).
Hartree-Fock equation (without derivation) and SCF procedure, Basis sets, static vs dynamic correlation effect, description of CI, MP2 and CC without the mathematical derivation.
Running electronic structure calculations, counting basis sets, plotting, and interpreting molecular orbitals. Density functional theory, Kohn-Sham equations, and energy functionals (without derivation), practical usage and discussion of different functionals.
Use of density fitting approximation, the effect of DFT grid, memory vs CPU balance. Converging difficult SCF cases.
Relative accuracy and computation cost of DFT and wave-function based methods.
Optimization of geometry and frequency calculation. Potential energy surfaces. Transition state search. Tips and tricks of the calculations.
Simulation of excited states, correlation with the experimental UV spectra, and inclusion of solvation correction.
Chemical reactivity, reactivity descriptors, and explaining organic reactions with the frontier molecular orbital concept. computations on reactive intermediates.
Qualitative understanding of the electronic structure calculations and comparison with experiments. Comparison of different methods for several applications highlighting accuracy vs cost and qualitative vs. quantitative accuracy.
Calculation of open-shell systems, high and low spin states, plotting spin orbitals and difference density maps, complete active space (CAS) based multi-reference methods, and choice of CAS.
Computation of spectroscopic properties like XPS, NMR, EPR, g-tensors and hyperfine splitting, Mossbauer Isomer and quadrupolar splitting.
Energy decomposition analysis and the effect of dispersion on the chemical reaction.
Forcefield basics, molecular dynamics, QM/MM methods, and simulation of biological molecules.