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A Cooperative Molecular Modeling Exercise— The Hypersurface As Classroom, Christopher J. Cramer, Bethany L. Kormos, Paul Winget, Vanessa M. Audette, Jeremy M. Beebe, Carolyn S. Brauer, W.Russ Burdick, Eric W. Cochran, Brian M. Eklov, Timothy J. Giese, Yongseok Jun, Lakshmi S.D. Kesavan, Christopher R. Kinsinger, Mikhail E. Minyaev, Ramkumar Rajamani, Jonathon S. Salsbury, John M. Stubbs, Jack T. Surek, Jason D. Thompson, Vincent A. Voelz, Collin D. Wick, Ling Zhang
A Cooperative Molecular Modeling Exercise— The Hypersurface As Classroom, Christopher J. Cramer, Bethany L. Kormos, Paul Winget, Vanessa M. Audette, Jeremy M. Beebe, Carolyn S. Brauer, W.Russ Burdick, Eric W. Cochran, Brian M. Eklov, Timothy J. Giese, Yongseok Jun, Lakshmi S.D. Kesavan, Christopher R. Kinsinger, Mikhail E. Minyaev, Ramkumar Rajamani, Jonathon S. Salsbury, John M. Stubbs, Jack T. Surek, Jason D. Thompson, Vincent A. Voelz, Collin D. Wick, Ling Zhang
Eric W. Cochran
Quantum chemistry has been a staple of undergraduate curricula for several decades. For the most part, however, it has been the rare course in quantum chemistry that advances much beyond the hydrogen atom (or perhaps H2) in terms of describing the electronic structure of real molecular systems. Driven in part by staggering advances in computer technology during the last 15 years or so, which have rendered possible on a laptop calculations that once would have taxed the largest mainframes available, this situation now seems to be changing (1–3).