From owner-chemistry $#at#$ ccl.net Thu Mar 10 14:54:01 2016 From: "Wiliam Cunha wiliamcunha%gmail.com" To: CCL Subject: CCL: fermi amaldi factor Message-Id: <-52111-160310144958-26758-O1mvq+UlTIgkTjwM3LR7Ow##server.ccl.net> X-Original-From: Wiliam Cunha Content-Type: multipart/alternative; boundary=001a113d43e63d7dfc052db71eb4 Date: Thu, 10 Mar 2016 14:49:53 -0500 MIME-Version: 1.0 Sent to CCL by: Wiliam Cunha [wiliamcunha-x-gmail.com] --001a113d43e63d7dfc052db71eb4 Content-Type: text/plain; charset=UTF-8 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 This email has been sent from a virus-free computer protected by Avast. www.avast.com <#DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2> --001a113d43e63d7dfc052db71eb4 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Good afternoon!

I need to include the ferm= i-amaldi factor in dft (multiply the potential by (1-1/N) ) to obtain a KS-= equation such as:

<= /span>
[-1/2 \nabla^2 + v(r) + (1-1/N) \int \rh= o(r')/(|r-r'|)dr' ]\phi=3DE\phi
in version 6.6 of NWChem. As I&#= 39;m new to NWChem, I'd appreciate any kind of help on how to perform t= his slight change in the code as well as on compiling it.

Thank you=

Wiliam<= /span>

This email has been = sent from a virus-free computer protected by Avast.
www.avast.com
--001a113d43e63d7dfc052db71eb4--