Quantum Chemistry, NWI-MOL406, 2nd quarter 2020/2021, 3EC

Final details:

Material:

What we will do:

Lecture (hoorcollege, weeks 1-7): Gilles de Wijs, ZOOM (we will try record, might fail in the 1th week)
Exercises (werkcollege, weeks 1-7): Marijn Man, ZOOM
Computer exercises (practicum, weeks 4-7): Gijs Schaftenaar and Gilles de Wijs, ZOOM

On BRIGHTSPACE:

ZOOM info and recorded lectures (in "Content"). 1th week recording not so sharp. Should be solved in 2nd week.
Note: As of 2nd week there are different ZOOM sessions for lecture and exercises. Links are on brightspace.

Lectures

Exercises

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:

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:

Additional material


Back to [ Theoretical and Computational Chemistry | IMM | Science Faculty | RU ]

Last updated: 5-Nov-2019