TAU The School of Chemistry, Faculty of Exact Sciences, Tel Aviv University, Israel

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Computational Chemistry Lab 2014

Lab Supervisor:

    Prof. Ephraim Eliav

Teaching assistants:

    Vadim Krivitsky

    Inbal Oz

    Marina Zverzhinetsky

    Dr. Vladimir Yurovsky


COURSE REQUIREMENTS

                  Course Requirements


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
                 Example of bonding analysis: Ammonia molecule
                 Example of bonding analysis using density matrix
                 Wave functions and probabilities. Short explanations.
                 Electronic correlation - Lecture

                 Transition States and Reaction Paths Lecture
                 NMR and IR Spectroscopy Lecture
                 Molecular Dynamics 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
                 Molecular dynamics - background questions
            

                      
 

     

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. Handbook of Chemistry and Physics by CRC Press
  7. Spectral Database for Organic Compounds SDBS