Tuesday, January 17, 2017

Some quantum chemistry programming projects

If you really want to learn how a quantum chemistry algorithm works the only way is really to write it (or a simplified version of it) yourself. Daniel Crawford has made this wonderful page of projects that covers everything from harmonic vibrational analysis to coupled cluster (no DFT unfortunately).

It's geared towards C++ so this might also be a good way to learn that.  However, if you are familiar with python you should be able to complete the exercises in that language.

This work is licensed under a Creative Commons Attribution 4.0

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