TUM Quantum Chemistry Laboratory
Prof. N. Rösch

Overview of the Exercises

Welcome to the basic course QCL 1 of Quantum Chemistry Laboratory. Here you find an overview over the exercises. It is highly recommended that your work through the exercises in the order given below. Also, your are strongly advised to keep a log book (or a directory with corresponding files) where you work out the solution to the exercises (including remarks you might have and, of course, the answers to the questions).

To solve an exercise of Part II or III you have to construct the input by filling in a molecular input form; start by pressing


After completion of the input form, you will press a button to submit the job. When you obtain the output file, study the results carefully and try to answer all questions of the exercise text. All necessary information is provided in the exercise text and the general help. The help section also contains information on the software requirements of this course and how to get access to Sections II and III. You may wish to consult this help file from time to time.

Technical hint for all exercises: If possible, use two browser windows, one for displaying the exercise text, and the other one for displaying the input form or the output file.

Part Exercise Topics System
I 1 Construction of a Z-matrix H2CO
2 Z-matrix using molecular symmetry H2CO
3 Z-matrix using molecular symmetry CH3OH
4 Z-matrix using molecular symmetry CH4
5 Z-matrix using a dummy atom CO2
6 Reading and interpreting output of Gaussian, dissociation energy H, O, H2O
II 7 Hartree-Fock method, molecular orbitals and orbital energies, manual geometry optimization and calculation of a vibrational frequency HF
8 Geometry optimization and vibrational frequencies using HF, MP2, CISD, LDA, Becke3LYP H2CO
9 Geometry optimization, polarization functions HOOH
10 Charges on the atomic centers in a molecule, Mulliken population analysis, charges from a fit to the electrostatic potential (ESP), atoms in molecules (AIM) CH4, NaCl
11 NMR chemical shifts CH3F, CH3OH, CH4, LiCH3
12 Reaction enthalpy, vibrational zero point energy (ZPE), thermal correction, G1 model chemistry H2CO ® 2 H + C + O
13 Isodesmic reaction, formation enthalpy CH4 + CO2 ® 2 H2CO
III 14 Van der Waals interaction, Lenard-Jones potential, counterpoise correction Ar2
15 Hydrogen bond, geometry optimization in case of soft modes, counterpoise correction (HF)2
16 Effective core potential (ECP), ionization potentials H2S
17 Transition metal complex, ECP, geometry optimization, first dissociation energy Ni(CO)4
18 Stability test of the SCF wave function, unrestricted Hartree-Fock method (UHF), complete active space SCF (CASSCF) O3
19 Partial geometry optimization, localization of a transition state, internal reaction coordinate (IRC), height of a reaction barrier H3COH ® H2CO + H2

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Copyright © 2003 N. Rösch, Technische Universität München