Syllabus
Computer as a tool in theoretical chemisty: mp
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Computer as a tool in theoretical chemisty:
Introduction to the Linux operating system, files, processes, command line
Introduction to C programming
Fundamental concepts of theoretical chemistry:
Time-independent
Schrödinger equation
Born-Oppenheimer aproximation
Potential energy surfaces; minima, saddle points, conical intersections
Geometry optimization, calculation of harmonic vibrational frequencies
Empirical and semiempirical calculations, molecular mechanics:
Pair potential, force fields, molecular mechanics
QM/MM combination, onion method
Non-empirical calculations:
HF method
Post-HF methods, correlation energy
DFT method
Molecular dynamics and Monte Carlo methods:
Overview of
MD methods
Classical trajectories, Verlet algorithm
Computation of thermodynamic properties from MD trajectories
Monte Carlo calculations
Annotation
This is an introductory course of computational quantum chemistry, taken from the practical point of view of a chemist, who would like to apply it. Theoretical methods are not treated in depth, but the emphasis is on a view of the subject from a broader perspective and practical performing of calculations on a computer.