H1 (98) Computational Chemistry COMPREHENSIVE CONCEPTUAL overview

Description

Covering, but not limited to: - The Schrödinger Equation - Calculating Total Energies - Born Oppenheimer Approximation (BOA) - Separation of Variables - Electronic Schrödinger Equation & Hamiltonian - Eigenfunctions and Orbitals - Hartree Product - Advanced Pauli Principle - Slater Determinants - Hartree Fock Theory and Calculations - Method and Basis Choice and Understanding - Electron Correlation (advantages/disadvantages) - Density Functional Theory - First Hohenberg-Kohn Theorem