[CP2K:4244] second derivative of Hartree-Fock exact exchange

[hut... at pci.uzh.ch]

Hi

only first derivatives (forces) are implemented.

regards

Juerg Hutter 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: NUCP2K 
Sent by: cp... at googlegroups.com
Date: 01/11/2013 05:57AM
Subject: [CP2K:4244] second derivative of Hartree-Fock exact exchange

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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