Results of Quantum Calculations by Spring 2009 Chem 371 Class
These
are the results of student experimentation with the GAMESS1 quantum
computation engine. The web pages were created with the export to web feature of the application Jmol. All links below will open in a new page.
Nitrogen, Ethane and Benzoic Acid (Offir Alvarado and Stacy Isferding)
Carbon Monoxide, Hydrogen Cyanide and Nitrobenzene (Danielle Leach and Shannon Rose)
Chlorine, Ozone and Benzoic Acid (Peter Christiansen and Alina Pederson)
Hydrogen Fluoride, Carbon Dioxide and Styrene (Sarah Nagl and Ryan Elliot)
Oxygen, Formaldehyde, Benzaldehyde (Jesse Hall, Bruce Bodoh, Andrew Loken)
Hydrogen Chloride, Methanol, Aniline (Nicole Gorges, Malinda Reichert)
Fluorine, Water, Phenol (Matt Farkas, Kevin Spiegelberg)
- "General
Atomic and Molecular Electronic Structure System" M.W.Schmidt,
K.K.Baldridge, J.A.Boatz, S.T.Elbert, M.S.Gordon, J.H.Jensen, S.Koseki,
N.Matsunaga, K.A.Nguyen, S.Su, T.L.Windus, M.Dupuis, J.A.Montgomery J.
Comput. Chem., 14, 1347-1363(1993); "Advances in electronic
structure theory: GAMESS a decade later" M.S.Gordon, M.W.Schmidt pp.
1167-1189, in "Theory and Applications of Computational Chemistry: the
first forty years" C.E.Dykstra, G.Frenking, K.S.Kim, G.E.Scuseria
(editors), Elsevier, Amsterdam, 2005.
Last Update: April 1, 2009
By J. Gutow