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
screencast
Mathematica notebook
MP3 podcast
screencast
1 Comments:
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
Ciao
MZ
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