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


Computational Chemistry Lab 2024

Lab Supervisor:

    Prof. Ephraim Eliav

Teaching assistants:

     Dr. Vladimir Yurovsky

    Alexander Yakovchuk


                  Course Requirements
                  Computational lab reports checklist


                 Introduction to Computational Chemistry Laboratory
                 Introduction to Computational Chemistry Laboratory Lecture
                 Answers to simple (but important!) quantum chemical questions. 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


                 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