Third Year Synthesis and Modelling Lab. Startup for Computational experiment 1C

Module 1C will last for two weeks, and you will be allocated one of the ten two-week slots to complete it.

At the start of the module on Monday at 12.00-13.00 you have the option of checking out a Laptop computer using which the experiment can be performed (this is not mandatory, you could instead use the Desktop computers located in one of the two computer rooms in the department, but you will then be limited to the opening hours of the department).
The student lab allocations are here:
On the Friday of the second week at 12.00 (noon) you must submit a URL for your report, which will be written using this Wiki. New College regulations state that any course work handed in late will automatically be given a zero mark. However, this course operates somewhat differently. Any component of your report that is date-stamped on the Wiki with a date before the hand-in deadline will be automatically graded; only components that bear a date stamp past this deadline will be given a zero mark. This means that the date and time that you inform us of the report URL does NOT of itself determine whether your report will be penalised. You should nevertheless strive to send us this link before the deadline.
1. If you have extenuating circumstances, please send an email to Laura Patel explaining them, and she will contact you with the outcome.
You can now proceed to the experiment proper and the ...
writing up as you go. This latter aspect is especially important, since it date-stamps your work (and as noted above, any component with a date-stamped before the deadline will automatically qualify for grading).
On the Friday of the second week of the two-week segment, you have to return any laptop issued to you at the same time/location as the pickup.

Time Management

As with any lab where you have a short and very limited slot in which to accomplish your objectives, time management is essential. You should start by reading the course script and planing what you intend to do for each of the 12 days (which include weekends if you wish). The course is approximately split into tasks for the first and the second week (worth respectively 45 and 55% of the marks), but you are encouraged to start preparing the second week's work as early as possible.

If you are in any doubt on any aspect of this, please consult Laura Patel.

Specific hints

Some of the experiments require quantum mechanical calculations to be run on the HPC (high performance computing) system and these can take a few hours. So do not submit these on the penultimate day of the course, when the backlog of jobs is likely to be high (submitted by others doing the same). Try to do this as early as possible so that your job runs quickly (and you have a chance to correct any errors in the input for example).
The length of a calculation can vary, depending on how many people are using the cluster. Calculations can run up to a day, so do take this into account. Towards the end of the second week it can get quite busy, so you should aim at getting most of the work done by mid-week. If an experiment runs longer than a day, then something went wrong and you should abort and check the results.
You will need to learn how to use a Wiki to write your report. Get the basics learnt as early as possible, since we hope you will record your results, observations and interpretations continuously during the two weeks.
The Wiki also has a chemical mode (pretty much unique to this course) which allows you to express your results as animated and rotatable models. If you have any difficulty with getting this sort of thing to work, please ask the demonstrators; that is what they are for (in part).
If and when you do include animations, please refer to Mod:writeup#Basic_JSmol to learn how to load animations in a pop-up window.
In your report please link the DOIs for your computations to allow for double-checking of the data found.

Demonstrating

The area reserved for demonstrating is the level two study area (north side desks). A postgraduate demonstrator will be available in this area for a period during the range 13.00 - 14.00 (depending also on demand) on Mon/Tue/Wed/Thur.