Computational Chemistry Laboratory

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Computational Chemistry Lab 2011


LABORATORY GUIDE

Introduction to Computational Chemistry Laboratory
Introduction to Computational Chemistry Laboratory Lecture
Answers to simple (but important!) quantum chemical questions. Lecture
Short review of some important points. Lecture
Introduction to Geometry Optimization – Lecture
Basis sets Lecture
Introduction to Basis Sets
Introduction to Quantum Chemistry
RHF, ROHF and UHF

Introduction to Molecular Mechanics
Molecular Mechanics Lecture
Mulliken Population Analysis Lecture
Wave functions and probabilities. Short explanations.
Comments to first quiz (Hebrew).
Electronic correlation – Lecture

Transition States and Reaction Paths Lecture
NMR and IR Spectroscopy Lecture
Introduction to HyperChem
Introduction to GaussView
Gaussian Manual
Guide to Gaussian (Hebrew)
Gaussian output examples: N2, H2-opt, H2O-ir, H2-nmr
LABORATORY PROJECTS

HyperChem Lab
HyperChem background questions
HyperChem background questions – part 2
Gaussian Lab-1
Gaussian Lab-1 – background questions
Gaussian Lab-2
Gaussian Lab-2 – background questions
Gaussian Lab-3
Gaussian Lab-4
Gaussian Lab-4 – background questions
Gaussian Lab-5
Gaussian Lab-5 – background questions
Hyperchem-md-simulated annealing


    Relevant link

    1. HyperChem Home Page
    2. The Official Gaussian Website Home Page
    3. Gaussian 09 Keywords
    4. A gallery of atomic orbitals and molecular orbitals
    5. NIST Chemistry WebBook (chemical database that includes IR spectra)
    6. Spectral Database for Organic Compounds SDBS

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