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

hut... at pci.uzh.ch hut... at pci.uzh.ch
Mon Jan 14 09:34:23 CET 2013


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
---------------------------------------------------------------

-----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
  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To view this discussion on the web visit https://groups.google.com/d/msg/cp2k/-/jv7V0RSJNuUJ.
  To post to this group, send email to cp... at googlegroups.com.
 To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
  For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
   


More information about the CP2K-user mailing list