Hi,
just for the time being, I thought I would also provide some pointers
to the Physics/Math background that would be good, just in case you
want to study a bit while the basic administrative things are going
along.
One pointer is a Wiki page:
https://sourceforge.net/apps/mediawiki/wavepacket/index.php?title=WavePacket.Numerics.DVR#Generalized_DVR
If you can follow the derivations of this page, you are definitely up to
any task. Although on reading again, this looks a bit prohibitive at
first, that is the basic maths why we would represent a wave function
on a grid.
Another pointer would be a book by David Tannor: "Introduction to
Quantum Mechanics: A time-dependent perspective". He is one of the big
fish when it comes to wavepacket dynamics and all that, and the book
pretty much focuses on what WavePacket would be about. Interesting
would be chapters 1-7 (introduction), 8 (formal theory), 11 (basically
the DVR method explained in the page above, but more elaborately), and
12 (basic molecular dynamics; especially Born-Oppenheimer
approximation).
Ulf
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