CHEM-E4115 - Computational Chemistry I, 07.01.2019-21.02.2019
This course space end date is set to 21.02.2019 Search Courses: CHEM-E4115
Quantum Chemistry Essay
Essay assignment (E1)
Explain the following aspects (all three)
1) The basis set, what type of basis functions there are and what are the logic behind them. What kind of functions Orca is using. What level of basis is often sufficient?
2) Explain the general ideas of wave function based post-HF methods. What is the correlation energy, explain the CI (or CC) and MPn method (you do not need to go deep into the math.) Explain the general idea of DFT. List some of the problems of DFT and why it is still very popular method.
3) How to compute molecular vibrations with quantum chemistry methods and how this is related to Free energy.
You should do the Essay assignment and you should choose two computational assignments.
The Essay report should be 7-10 pages and the Computational report ca. 5 pages. In computational assignment you need to justify the basis and theory you used. All material you find can be used (except direct copy from a friend or any written document). When returning the assignments, put your NAME, student number and the number (E1 or C1, C2 etc) of assignment to the filename.
A link to the essay evaluation guidelines: https://mycourses.aalto.fi/pluginfile.php/601260/mod_resource/content/2/textgradingtable2018.pdf
- 4 January 2019, 11:11 AM