website stat Chemistry 221: Using Variational Theory

Sunday, October 23, 2005

Using Variational Theory

Different trial functions yield different energies, the quality of the energy doesn't necessarily predict the quality of other properites predicted from the wavefunction (such as average position). We looked at the framework for linear variation theory, since this is the backbone of one of the standard methods for computational molecular quantum chemistry.

Mathematica notebook

MP3 podcast


Blogger Mic said...

Thanks Thanks Thanks
I am working as a physicist at the ELETTRA Synchrotron Facility as a beamline scientist so .. i have both to interact with chemists (alot) and with students and a bunch of colleagues from my field.

I really really appreciate the work You are doing here which i am suggesting to follow to all students i have in the lab


8:15 AM  

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