| Week 1, |
Exercises & Answers, |
Coulomb and exchange integrals, energy expressions
| Week 2, |
Exercises & Answers, |
Lagrange undetermined multiplier method & HF equations for two electrons (November 30: corrections in 3c and 3d)
| Week 3, |
Exercises & Answers, |
Basis sets (see also: EMSL basis set exchange) |
Week 4, |
Exercises & Answers, |
HF uniform electron gas
| Week 5, |
Exercises & Answers, |
Functionals, external potentials, double counting, eigenvalues |
Week 6, |
Exercises & Answers, |
Rehearsing basis sets and DFT |
Week 7, |
Exercises |
and
Exercises & Answers, |
An old exam... The final problem, that was not part of this particular exam, is about week 7. |
Computer exercises and assignments
During the practical session there will be a ZOOM for questions and help.
It is the same link as for the lecture, see brightspace accouncement.
If you want to prepare (and have a Windows PC) you could already try to download
and install the mobaxterm package (see the first link below on "Corona preliminaries..." at the
end of the page). You will need a webbrowser and, for the graphics, mobaxterm to run gmolden.
The plan:
-
Week 4: Getting acquainted with the software, how to use, basic skills.
-
Week 5: Learning more on using software, how to use, what it can calculate and what it means.
Might return in the exam.
-
Week 6 and 7: Two assignments. The calculations have to be done individually, but further you
can help each other and discuss as much as you like. You also will have to write a report.
The report has to be written individually and needs to submitted via brightspace, see below.
Warning NWChem problem
Something appears to have happened with nwchem versions on the cluster recently.
If you cannot run nwchem as before, try running it with the full path, e.g.
/vol/cursus/QuantumChemistry/bin/nwchem job.nw > output
In the first part of the output it should say:
Northwest Computational Chemistry Package (NWChem) 6.3
So you are running version 6.3. That should be okay.
If you cannot run as before, it is very
likely you are running version 6.6.
The exercises and assignments:
- Week 4
- Week 5
- Week 6 and 7
Please note: Everyone should write her/his report(s) by his/herself, and have done the calculations. Further you can discuss with your colleagues as much as you like.
The report(s) should be submitted via Brightspace (in Activities/Assignments), deadline: Monday, February 1, 00.01h (I think
this what we all agreed on, pls let me know if not).
Additional material
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Last updated: 5-Nov-2019
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