Written by Nick Funnel (2nd year PhD in the School of Chemistry).

The lab has been much easier to teach this year.

Last year the students had to edit Z-matrices for geometry optimization calculations, which have to be located from separate files and navigate between a PC and a workstation. This also required them to deal with UNIX in order to complete the lab. The vast majority of students struggled, having never dealt with issues like this before, and a significant proportion of these students were unhappy just using computers in general.

As a result, most of the calculations that were submitted did not work—most likely due to an input error but these were difficult to spot. Eventually, the answers often had to be provided to the student from a calculation that been previously run. Sorting out these problems was very time consuming and so there was no time to effectively teach the students the chemical theory behind the experiment and most students saw it as a waste of time.

This year, most of these problems have been solved—students no longer have to manage lots of separate files or use UNIX. Although the students still have to edit Z-matrices, there are clear instructions accompanying them and there is more time to explain the format of them to the student.

So far there has been no problem running any of the calculations. Students are working from one webpage and by effectively ‘clicking next’ all the time they are given more time to think about the theory behind what they are doing rather than just trying to get the calculations to run.

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