Good afternoon!
I need to include the fermi-amaldi
factor in dft (multiply the potential by (1-1/N) ) to obtain a KS-equation such
as:
[-1/2 \nabla^2 + v(r) + (1-1/N) \int
\rho(r')/(|r-r'|)dr' ]\phi=E\phi
in version 6.6 of NWChem. As I'm
new to NWChem, I'd appreciate any kind of help on how to perform this slight
change in the code as well as on compiling it.
Thank you
Wiliam