From owner-chemistry@ccl.net Thu Mar 10 06:48:01 2016 From: "Bonoit Bonoit ablux13^^gmail.com" To: CCL Subject: CCL: Complexe optimization Message-Id: <-52110-160310064508-16922-DdNiNVF1h5ITXy3u3AFQxA*server.ccl.net> X-Original-From: "Bonoit Bonoit" Date: Thu, 10 Mar 2016 06:45:07 -0500 Sent to CCL by: "Bonoit Bonoit" [ablux13(a)gmail.com] Dear CCLers, I would like to enquire about the optimization of complexes. I have some troubles to optimize the structure of a copper complexe. Each time, I launch the calculation, it diverges and the complexe falls apart to its fragments. Have anyone an idea about the methodology or keywords I might use to overcome this problem. Any help is appreciated Thank you in advance Regards, Bonoit From owner-chemistry@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-- From owner-chemistry@ccl.net Thu Mar 10 19:05:01 2016 From: "Wiliam Cunha wiliam|-|unb.br" To: CCL Subject: CCL: fermi-amaldi factor Message-Id: <-52112-160310145249-27068-/CNABjWP+3T+vqJhpMnUOQ!A!server.ccl.net> X-Original-From: Wiliam Cunha Content-Type: multipart/alternative; boundary=047d7b6725dc6d8605052db7288d Date: Thu, 10 Mar 2016 14:52:44 -0500 MIME-Version: 1.0 Sent to CCL by: Wiliam Cunha [wiliam[#]unb.br] --047d7b6725dc6d8605052db7288d Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Good morning! 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=3DE\phi in version 6.6. 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 --=20 Prof. Wiliam Ferreira da Cunha N=C3=BAcleo de F=C3=ADsica At=C3=B4mica e Molecular Instituto de F=C3=ADsica Universidade de Bras=C3=ADlia Campus Darcy Ribeiro - ICC BT 316/67 Telefone: 3107-7718 http://buscatextual.cnpq.br/buscatextual/visualizacv.do?id=3DK4137698T2 This email has been sent from a virus-free computer protected by Avast. www.avast.com <#DDB4FAA8-2DD7-40BB-A1B8-4E2AA1F9FDF2> --047d7b6725dc6d8605052db7288d Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Good morning!

I need to include the fermi-amaldi factor in d= ft (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=3D= E\phi

in version 6.6. 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 comp= iling it.

Thank you

Wiliam


= --
Prof. Wiliam Ferreira da Cunha
N=C3=BAcleo de F=C3=ADsica At=C3=B4mica e Molecular
Instituto de F=C3=ADsica=C2=A0
Universidade de Bras= =C3=ADlia
=C2=A0=C2=A0
=C2=A0Campus Darcy Ribeiro - ICC BT 316/67
=C2=A0Telefone: = 3107-7718
<= /div>
This email has been = sent from a virus-free computer protected by Avast.
www.avast.com
--047d7b6725dc6d8605052db7288d--