From owner-chemistry@ccl.net Sat Apr 9 15:19:00 2016 From: "Mehdi Esrafili m_esrafili]|[yahoo.com" To: CCL Subject: CCL:G: basis set augmented with bond-function Message-Id: <-52134-160409151749-21415-siH81eFg5pAGZjp6ZWyjxA[-]server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="----=_Part_2347121_184917822.1460229462486" Date: Sat, 9 Apr 2016 19:17:42 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili..yahoo.com] ------=_Part_2347121_184917822.1460229462486 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear all;I have a question about how I can do a single point calculation wi= th basis set augmented with so called bond-function in Gaussian 09?Any idea= /suggestion is greatly appreciated.With best regardsMehdi =C2=A0=C2=A0---------------------------------------------------------------= ---------------------------------------------------------------=C2=A0=C2=A0= `The man who makes no mistakes does not usually make anything.'=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Edward John Phelps (1822-1900)--------= ---------------------------------------------------------------------------= -------------------------------------------=20 Mehdi D. Esrafili, Ph.D.Associate Professor of Physical Chemistry=C2=A0Curr= ent address:=C2=A0Department of Chemistry, Faculty of Basic Sciences,Univer= sity ofMaragheh, Iran. E-mail 1: m_esrafili/./yahoo.com=20 E-mail 2: esrafili/./maragheh.ac.ir------------------------------------------= ---------------------------------------------------------------------------= --------- ------=_Part_2347121_184917822.1460229462486 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

Dear all;I have a ques= tion about how I can do a single point calculation with basis set augmented= with so called bond-function in Gaussian 09?

Any idea/suggestion is greatly appreci= ated.

Wit= h best regards

Mehdi

= ;

----= ---------------------------------------------------------------------------= -----------------------------------------------

`The man who makes no mistakes does not usually make anything.'

&nbs= p; &= nbsp; Edward Jo= hn Phelps (1822-1900)

--------------------------------= ---------------------------------------------------------------------------= -------------------
Mehdi D. Esrafili, Ph.D.

Associate Professor= of Physical Chemistry

Current address: D= epartment of Chemistry,

Faculty of Basic Sciences,Uni= versity of

Maragheh, Iran.

E-mai= l 1: m_esrafili/./yahoo.com
E-mail 2: esrafili/./maragh= eh.ac.ir

<= font id=3D"yui_3_16_0_ym19_1_1460229041656_2237" face=3D"arial, helvetica, = sans-serif">-----------------------------------------------------= -------------------------------------------------------------------------

------=_Part_2347121_184917822.1460229462486-- From owner-chemistry@ccl.net Sat Apr 9 18:41:01 2016 From: "=?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal victor!=!fluor.quimica.uniovi.es" To: CCL Subject: CCL:G: basis set augmented with bond-function Message-Id: <-52135-160409183845-8431-nANl1vHuUK5L3Wevg0uu4Q{}server.ccl.net> X-Original-From: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal Content-disposition: inline Content-transfer-encoding: 8BIT Content-type: text/plain; charset=iso-8859-1 Date: Sun, 10 Apr 2016 00:03:06 +0200 MIME-version: 1.0 Sent to CCL by: =?iso-8859-1?Q?V=EDctor_Lua=F1a?= Cabal [victor:+:fluor.quimica.uniovi.es] On Sat, Apr 09, 2016 at 07:17:42PM +0000, Mehdi Esrafili m_esrafili]|[yahoo.com wrote: > Dear all;I have a question about how I can do a single point > calculation with basis set augmented with so called bond-function > in Gaussian 09?Any idea/suggestion is greatly appreciated.With best > regardsMehdi Mehdi, You can define a ghost atom in the middle of the bond and associate a basis set to that atom. The idea is simple. In fact, you can use this trick to define a collection of charges and multipoles forming an embedding for the central atom or cluster of your election. Good luck, Dr. Víctor Luaña -- . . "In science a person can be convinced by a good argument. / `' \ That is almost impossible in politics or religion" /(o)(o)\ (Adapted from Carl Sagan) /`. \/ .'\ "Lo mediocre es peor que lo bueno, pero también es peor / '`'` \ que lo malo, porque la mediocridad no es un grado, es una | \'`'`/ | actitud" -- Jorge Wasenberg, 2015 | |'`'`| | (Mediocre is worse than good, but it is also worse than \/`'`'`'\/ bad, because mediocrity is not a grade, it is an attitude) ===(((==)))==================================+========================= ! Dr.Víctor Luaña, in silico chemist & prof. !"la religión es verdadera para ! Departamento de Química Física y Analítica !los pobres, falsa para los sabios, ! Universidad de Oviedo, 33006-Oviedo, Spain !y útil para los líderes" ! e-mail: victor-*-fluor.quimica.uniovi.es ! (Lucius Annæus Seneca) ! phone: +34-985-103491 fax: +34-985-103125 !"Religion is truth for the poor, +--------------------------------------------+false for the wise, and useful GroupPage: http://azufre.quimica.uniovi.es/ for the leaders"