Computational Chemistry I: Introduction to DFT and Applications (2020) (VEPP)

Comparison between Simulation and Experimental Values

Gaussian 09 & GaussView (VEPP)

General Features of PESs (VEPP)

Geometry Optimizations: Techniques and Applications and Understanding the output of a calculation (VEPP)

Historical Evolution of Quantum Chemistry and its connection to Biochemistry, Pharmacy and Molecular Medicine (VEPP)

Introduction to simple DFT (Density Functional Theory) (VEPP)

Lecture- 10.

Lecture- 11.

Lecture- 12.

Lecture- 13.

Lecture- 14.

Lecture- 15.

Lecture- 16.

Lecture- 17.

Lecture- 18.

Lecture- 19.

The Schrödinger equation, The Born-Oppenheimer approximation and the concept of the Potential Energy Surface (PES) and Restrictions on the wave function (VEPP)

Topology of Potential Energy Surfaces (PESs) (VEPP)

What is a Determinant?, Molecular Orbitals and Electron spin, Slater Determinants andRestricted and Unrestricted calculations (VEPP)