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Comparison between Simulation and Experimental Values

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Course:Computational Chemistry I: Introduction to DFT and Applications (2020) (VEPP)
Discipline:Basic and Health Sciences
Institute:Virtual Education Project Pakistan (VEPP)
Instructor(s): Dr. Panayiotis Varras
Level:Graduate

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)

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