routine for electron - nuclei (core) interaction
chenh... at gmail.com
Thu Sep 10 22:57:34 UTC 2009
Dear CP2K community,
I need to define an unusual electron - nuclei interaction, instead of the
usual Coulomb's law. Specifically, the nuclei-electron energy of a given
electron orbital does not follow the equation: <e|1/(R-e)|e>, where |e> is
the electron orbital and (R-e) is the vector connecting nuclei and electron.
I am wondering what subroutines of CP2K handle the calculation of
nuclei-electron (or core-electron) energy ? Is it possible to define a new
type of such interaction in the input file without hacking the source code?
Thanks for any advice.
Department of Chemistry
Evanston, IL 60201
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