Computational Chemistry Workshop chem3117/chem3917
Download 0.53 Mb.
|
- Navigate this page:
- Assessment (Assignment 2)
- SID FULL COURSE Formula
| Higher levels of theory. If you have some free time now, perhaps play around with calculations with better basis sets, try some density functional theory. Try a different molecule. Remember that the academic is there to help you. The skills learned here will be assessed in a short exercise which forms Assignment #2.
Assessment (Assignment 2) Calculate an infrared spectrum for your individually assigned molecule (below). Use a level of theory and basis set that you think appropriate, and comment on the comparison of this spectrum to the experimental spectrum available at NIST. Include a graphical depiction of the HOMO and LUMO of your system. Your report should not exceed 2 A4 pages. We strongly advise you try to include some electron correlation. Does this improve the result?
Directory: science -> chemistry -> ~mjtj -> CHEM3117 science -> 2002 Beltway Bandits Round 7 Questions by “Rick Derringer Slept Here”: Dave Goodman, Willie Keller, Ken LaSala, and Mike Starsinic science -> Unavco community Publications science -> Hinchingbrooke School Science Department ks3 Homework Task science -> Science & Discovery(9-11) Term 1- lesson 6 6455 science -> List of subjects to be studied for post graduate diploma in animation science -> Bulgaria new face in europe science -> Case Western Reserve University Saturday, March 4, 2017 Timeline: November 16th (4th) &17 science -> The Food Web Game CHEM3117 -> Chem3117/3917 spectroscopy & quantum chemistry course syllabus and learning objectives Download 0.53 Mb. Share with your friends:
|