second derivative of Hartree-Fock exact exchange
NUCP2K
chenh... at gmail.com
Fri Jan 11 04:48:04 UTC 2013
Dear CP2K folks,
I am wondering if the second derivative of Hartree-Fock exact exchange
with respect to electron density has been implemented?
The hfx_derivatives.f provides a public subroutine called
"derivatives_four_center". But not sure if it is the first or second
derivative.
Thanks.
Hanning
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