Comments on The Curious Wavefunction: More model perils; parametrize this

Makes me want to do some more research in comparin...

2009-12-15T11:32:43.796-08:00

Makes me want to do some more research in comparing crystal structures!

Swheele2, excellent point. Approximation and param...

2009-12-07T05:32:42.657-08:00

Swheele2, excellent point. Approximation and parameterization are indeed not necessarily the same. And as you noted, surprises still await us in the study of the benzene dimer.

Very nice post, I'll read the Dunitz review tomorr...

2009-12-03T15:55:44.812-08:00

Very nice post, I'll read the Dunitz review tomorrow.

Meanwhile, I do want to point out that making approximations and parametrizing do not necessarily go hand-in-hand. In traditional ab initio (MO-based) quantum chemistry there is no parameterization, only approximations. Furthermore, the are systematic ways to improve these approximations to systematically approach the exact (non-relativistic) QM picture. Of course, as you note, such methods are really only applicable to small model systems.

Also (to plug my own work), even though the benzene dimer itself has been "beaten to death" (as you say), our understanding of substituted benzene dimers continues to change.

neat and thoughtful post - thanks

2009-12-01T06:16:03.601-08:00

neat and thoughtful post - thanks