Chem260 in the MGCF. (

Facility Director, Dr. Kathy Durkin

Facility Scientist, Dr. Dave Small

Your 4 tasks are: Training, Proposal, Project and Report.

Task 1: Training (10/3-10/8):

1) Sign up for one 3 hour MGCF training session (signup link requires either bmail or gmail identity).

2) Before your training session, do the prelab at

(Write your answers on a piece of paper (or google doc), and bring it (or share) to the training session.

Handwritten is fine but you can email/share the prelab answers to Kathy and Dave if you prefer.)

3) Optional: view lecture at

 Some people report it is more useful to view this after the training.

4) Attend the 3 hour MGCF training session which you signed up for in step 1. Bring your prelab answers when you come for training or email/share a doc prior to training.

During and after the training, think about how you might use computations to aid in your research. Talk to us about it and we'll give advice and guidance.

Your 3 remaining tasks are part of a personal computational project.

Task 2: Proposal (10/10-10/15):

In the week after your training, write up a brief proposal for a small computational project. This proposal should be about 1-3 pages and should discuss some chemistry you would like to investigate with computations. Guidelines and project suggestions are here: projects.html

Email your proposal to Kathy Durkin and Dave Small This is due 1 week after your training session! If your training session was 10/3, then your proposal is due 10/10, etc. All proposals should be in by 10/15. We in the MGCF will review your proposal and respond with comments and suggestions. We normally do this within a few days of receiving your proposal.

Project (until 11/30): You are free to come to the MGCF to work on your project until the end of classes.

6) In the week after we review your proposal, we will ask you to come into the MGCF, so that you can get started on doing the actual calculations while we are present to help you.

7) You can come to the MGCF at your convenience during the rest of the semester but you must not wait till the last minute. Many projects will involve small amounts of your time but large amounts of cpu time spread over weeks. You will also need support from from MGCF staff. These resources will get scarcer later in the semester. You should start right away and try to do most of the work before Thanksgiving.

Report (Due 11/30):

8) Write up the project report. This is a few pages of text/figures/data about your progress, any results, and future plans. Guidelines and suggestions are here: projects.html

This is due on the last day of regular classes, Friday 11/30.

Summary of Dates:

3 hour training session in MGCF: 10/3-10/8 (contact Kathy and Dave asap if you can't make one of the scheduled training sessions). Send a list of your available time slots that are at least 2 hours, 3 hours preferrable. Do this today!

Proposals due: one week after your training session (email pdf or share google doc with Kathy and Dave).

Guidelines and project suggestions are here: projects.html

Reports due: Friday 11/30 (email pdf or google doc share to Kathy and Dave You should start early on your project calculations to ensure you get enough cpu time and support time in the MGCF so there is not a huge rush at the end of the semester. The final report is a few pages summarizing your work (see projects link for details) The key thing is that the calculations may take some time, where you set up calculations, come back a day later to review, resubmit, etc. so we need everyone to plan accordingly. This will make more sense once you do the training.

Contact Info and Tutorial links are at:

This Chem260 page is hosted as a google doc but you can reach it from: