Quantum Chemistry Laboratory | |
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Prof. N. Rösch |
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 |
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I | 1 | Construction of a Z-matrix | H_{2}CO |
2 | Z-matrix using molecular symmetry | H_{2}CO | |
3 | Z-matrix using molecular symmetry | CH_{3}OH | |
4 | Z-matrix using molecular symmetry | CH_{4} | |
5 | Z-matrix using a dummy atom | CO_{2} | |
6 | Reading and interpreting output of Gaussian, dissociation energy | H, O, H_{2}O | |
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 | H_{2}CO | |
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) | CH_{4}, NaCl | |
11 | NMR chemical shifts | CH_{3}F, CH_{3}OH, CH_{4}, LiCH_{3} | |
12 | Reaction enthalpy, vibrational zero point energy (ZPE), thermal correction, G1 model chemistry | H_{2}CO ® 2 H + C + O | |
13 | Isodesmic reaction, formation enthalpy | CH_{4} + CO_{2} ® 2 H_{2}CO | |
III | 14 | Van der Waals interaction, Lenard-Jones potential, counterpoise correction | Ar_{2} |
15 | Hydrogen bond, geometry optimization in case of soft modes, counterpoise correction | (HF)_{2} | |
16 | Effective core potential (ECP), ionization potentials | H_{2}S | |
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) | O_{3} | |
19 | Partial geometry optimization, localization of a transition state, internal reaction coordinate (IRC), height of a reaction barrier | H_{3}COH ® H_{2}CO + H_{2} |
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