From owner-chemistry@ccl.net Thu Dec 6 08:23:00 2012 From: "Jose Enrique Barquera Lozada jose.barquera~~physik.uni-augsburg.de" To: CCL Subject: CCL:G: Magnetic Field P1 (GIAO) Message-Id: <-47974-121206042812-17071-lOoBmwHePe0LzTpODSHIFQ-,-server.ccl.net> X-Original-From: "Jose Enrique Barquera Lozada" Date: Thu, 6 Dec 2012 04:28:11 -0500 Sent to CCL by: "Jose Enrique Barquera Lozada" [jose.barquera[A]physik.uni-augsburg.de] Dear all, I want to get the GIAO magnetic perturbed density matrix from Gaussian 09. In the chk file there is a section named "Magnetic Field P1 (GIAO)" that seems to be the matrix but the values are more or less half of the values that I obtain with other programs. Does any one knows what is exactly in the section Magnetic Field P1 (GIAO)? Thanks in advance Best, Jose E. From owner-chemistry@ccl.net Thu Dec 6 11:50:01 2012 From: "Daniel Glossman-Mitnik dglossman%a%gmail.com" To: CCL Subject: CCL: on certain properties of Mg(OH)2 Message-Id: <-47975-121206114842-10705-WOUg5Q6ah49O61CwHMBWrg:+:server.ccl.net> X-Original-From: Daniel Glossman-Mitnik Content-Type: multipart/alternative; boundary=14dae9340b43a7d5fe04d031de7e Date: Thu, 6 Dec 2012 09:48:34 -0700 MIME-Version: 1.0 Sent to CCL by: Daniel Glossman-Mitnik [dglossman:+:gmail.com] --14dae9340b43a7d5fe04d031de7e Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear netters: I will be pleased if someone can help me to find the experimental bandgap value for Mg(OH)2 or brucite. Also, and although I know that this is not a semiconductor, the values of the electron effective mass and hole effective mass por Mg(OH)2 or at least some estimation of them. Best regards, Daniel ***************************************************************************= ************************************ Dr. Daniel Glossman-Mitnik Laboratorio Virtual NANOCOSMOS Centro de Investigaci=C3=B3n en Materiales Avanzados, SC Departamento de Simulaci=C3=B3n Computacional y Modelado Molecular Miguel de Cervantes 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico Phone: +52 614 4391151 Secretary/FAX: +52 614 4394884 Lab: +52 614 4394805 E-mail: daniel.glossman_-_cimav.edu.mx dglossman_-_gmail.com WWW: http://www.cimav.edu.mx/cv/daniel.glossman http://blogs.cimav.edu.mx/daniel.glossman ***************************************************************************= ************************************ --14dae9340b43a7d5fe04d031de7e Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear netters:

I will be pleased if someone can help me to find the e= xperimental bandgap value for Mg(OH)2=C2=A0 or brucite.

Also, and al= though I know that this is not a semiconductor, the values of the electron = effective mass and hole effective mass por Mg(OH)2 or at least some estimat= ion of them.

Best regards,

Daniel

**********************= ***************************************************************************= **************
Dr. Daniel Glossman-Mitnik
Laboratorio Virtual NANOCO= SMOS
Centro de Investigaci=C3=B3n en Materiales Avanzados, SC
Departamento de= Simulaci=C3=B3n Computacional y Modelado Molecular
Miguel de Cervantes = 120 - Comp. Ind. Chihuahua - Chihuahua, Chih 31109, Mexico
Phone: +52 61= 4 4391151=C2=A0=C2=A0 Secretary/FAX: +52 614 4394884=C2=A0 =C2=A0 Lab: +52 = 614 4394805
E-mail:=C2=A0 daniel.glossman_-_cimav.edu.mx=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 dglossman_-_gmail.com
WWW:=C2=A0 http://www.cimav.edu.mx/cv/daniel.glossman
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 http://blogs.cimav.edu.mx/dan= iel.glossman
*******************************************************= ********************************************************

--14dae9340b43a7d5fe04d031de7e-- From owner-chemistry@ccl.net Thu Dec 6 13:05:00 2012 From: "Carlos T Nieto eneas-$-usal.es" To: CCL Subject: CCL: Antechamber with jaguar outputs Message-Id: <-47976-121206130336-28468-XhkwBJnMfZZXHxBnRJjVlA : server.ccl.net> X-Original-From: "Carlos T Nieto" Date: Thu, 6 Dec 2012 13:03:34 -0500 Sent to CCL by: "Carlos T Nieto" [eneas*usal.es] Hi, everyone Last version of Antechamber in Ambertools 12 is able to admit jaguar outputs to perform resp fitting procedure of molecules. Although ive put the keywords gcharge=6, ip172=2 and ive obtained the .resp file, i dont know how to modify it in order to get recongnizable by Antechamber. In some forums it is said that its necessary to change the first line of the output to another format, and other says that is necessary to join the jaguar .out with the .resp file. Ill appreciate if anyone could show me how to fix it. Thanks From owner-chemistry@ccl.net Thu Dec 6 13:39:01 2012 From: "Mehdi Esrafili m_esrafili*|*yahoo.com" To: CCL Subject: CCL:G: ortho and para hydrogen Message-Id: <-47977-121206130809-30106-81+17j4dScK9Hg7UX0c+Ew=-=server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="397762125-536433242-1354817283=:78216" Date: Thu, 6 Dec 2012 10:08:03 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili..yahoo.com] --397762125-536433242-1354817283=:78216 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Devendra;=0AThis is my second reply to your question. When I visited G= aussian help today, I saw an interesting way to difine nuclear parameters s= uch as isotope, nuclear spin, ... within input file. In order to define the= se parameter, in the molecular specification section use :=0Aatomic symbol = (Iso=3Dm,Spin=3Dn) x=A0 y=A0 z =A0=A0 (where m is the isotope and n is nucl= ear spin in unit of 1/2).=0A=0Athis is an input for ortho hydrogen:=0A=0A%c= hk=3Dortho.chk=0A=0A# hf/3-21g=0A=A0=0ATitle Card Required=0A=A0=0A0 2=0AH(= Iso=3D1,Spin=3D2) 0.0 0.0 0.0=0A=0Aand for para:=0A=0A%chk=3Dortho.chk=0A= =0A# hf/3-21g=0A=A0=0ATitle Card Required=0A=A0=0A0 2=0AH(Iso=3D1,Spin=3D1)= 0.0 0.0 0.0=0A=0AI hope you find this information helpful.=0ABest regards= =0A=A0=0A=A0=0A------------------------------------------------------------= ------------------------------------------------------------------=A0=A0=0A= `The man who makes no mistakes does not usually make anything.'=0A=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0 Edward John Phelps (1822-1900)=0A--------------------------= ---------------------------------------------------------------------------= ------------------------- =0AMehdi D. Esrafili, Ph.D.=0AAssistant Professor= of Physical Chemistry=A0=0ACurrent address:=A0Department of Chemistry, =0A= Faculty of Basic Sciences,University of=0AMaragheh, Iran. =0AE-mail 1:m_esr= afili . yahoo.com=0AE-mail 2: esrafili . maragheh.ac.ir=0A---------------------= ---------------------------------------------------------------------------= ------------------------------ =0A=0A=0A________________________________=0A= From: Mehdi Esrafili m_esrafili^_^yahoo.com =0ATo= : "Esrafili, Mehdi D " =0ASent: Wednesday, D= ecember 5, 2012 9:49 PM=0ASubject: CCL:G: ortho and para hydrogen=0A =0A=0A= Dear Devendr;=0AAs we know, in Gaussian program we set electronic spin stat= e rather than nuclear spin state. So, in my opinion, there is no way to def= ine ortho/para hydrogen atom.=0Abest regards=0AMehdi=0A=0A=A0=0A=A0=0A-----= ---------------------------------------------------------------------------= ----------------------------------------------=A0=A0=0A`The man who makes n= o mistakes does not usually make anything.'=0A=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 Ed= ward John Phelps (1822-1900)=0A--------------------------------------------= ---------------------------------------------------------------------------= ------- =0AMehdi D. Esrafili, Ph.D.=0AAssistant Professor of Physical Chemi= stry=A0=0ACurrent address:=A0Department of Chemistry, =0AFaculty of Basic S= ciences,University of=0AMaragheh, Iran. =0AE-mail 1:m_esrafili*|*yahoo.com= =0AE-mail 2: esrafili*|*maragheh.ac.ir=0A----------------------------------= ---------------------------------------------------------------------------= ----------------- =0A=0A=0A________________________________=0A From: Devend= ra Mani devdmani10%x%gmail.com =0ATo: "Esrafili,= Mehdi D " =0ASent: Wednesday, December 5, 2012 8:= 39 PM=0ASubject: CCL:G: ortho and para hydrogen=0A =0A=0AHi,=A0=0A=A0Is the= re any way to define ortho (spin I=3D1) and para (spin I=3D1/2) hydrogen sp= in isomers in gaussian?=0A=0AYour suggestions will be highly appreciated.= =A0=0A=0A=0ARegards,=0ADevendra Mani=0AIISc Bangalore, India --397762125-536433242-1354817283=:78216 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Devendra;
This is my second reply to your question. Wh= en I visited Gaussian help today, I saw an interesting way to difine nuclea= r parameters such as isotope, nuclear spin, ... within input file. In order= to define these parameter, in the molecular specification section use :
atomic symbol (Iso=3Dm,Spin=3Dn) x  y  z  &nb= sp; (where m is the isotope and n is nuclear spin in unit of 1/2).

this is an input for ortho hydrogen:

%chk=3Dortho.chk
# hf/3-2= 1g
 
Title Card Required
 
0 2
H(Iso=3D1,Spin=3D2)= 0.0 0.0 0.0

and for para:

%chk=3Dortho.chk
# hf/3= -21g
 
Title Card Required
 
0 2
H(Iso=3D1,Spin=3D= 1) 0.0 0.0 0.0

I hope you find this i= nformation helpful.
Best regards
 
 
-----------------------------------------------------------------= -------------------------------------------------------------  
`The man who makes no mistakes does not usually make anything.'
          &nb= sp;            =            Edward John Ph= elps (1822-1900)
--------------------------------------------------= ---------------------------------------------------------------------------= -
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chem= istry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran. <= /div>
E-mail 1: m_esrafili . yahoo.com
E-mail 2: esrafi= li . maragheh.ac.ir
----------------------------------------------------------------------= --------------------------------------------------------

From: Mehdi Esrafili m_esrafili^_^yahoo.com <owner-che= mistry . ccl.net>
To: "Esrafili, Mehdi D " &= lt;m_esrafili . yahoo.com>
Sent= : Wednesday, December 5, 2012 9:49 PM
Subject: CCL:G: ortho and para hydrogen

=0A
Dear Devendr;
As we know, in G= aussian program we set electronic spin state rather than nuclear spin state= . So, in my opinion, there is no way to define ortho/para hydrogen atom.
best regards
Mehdi
 
&nbs= p;
---------------------------------------------------------------= ---------------------------------------------------------------  =
`The man who makes no mistakes does not usually make anything.'
           &n= bsp;            = ;          Edward John Phelps = (1822-1900)
-------------------------------------------------------= ----------------------------------------------------------------------- Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical=0A Chemis= try 
Current address: Department of Chemistry, <= /div>
Faculty of Basic Sciences,University of
Maragheh, Iran.
E= -mail 1: m_esrafili*= |*yahoo.com
E-mail 2: esrafili*|*maraghe= h.ac.ir
-------------------------------------------------------------------= -----------------------------------------------------------=0A

From: Devendra Mani devdmani10%x%gmail.com <owner-chem= istry*|*ccl.net>
To:= "Esrafili, Mehdi D " <m_esrafili*|*yahoo.com>
Sent: Wednesday, December 5, 2012 8:39 PM Subject: CCL:G: ortho and= para hydrogen

=0A
Hi, =
 Is there any way to define ortho (spin I=3D1) and para (spin I= =3D1/2) hydrogen spin isomers in gaussian?

Your su= ggestions will be highly appreciated. 


=0ARegards,
Devendra Mani
IISc Bangalore, Indi= a
=0A




<= /div>
--397762125-536433242-1354817283=:78216-- From owner-chemistry@ccl.net Thu Dec 6 18:42:00 2012 From: "Norberto Monteiro norbertokv!^!gmail.com" To: CCL Subject: CCL: Heme Cofactor Message-Id: <-47978-121206181900-32479-w9q9MzcBXx1UPvZa2Ymr6A::server.ccl.net> X-Original-From: "Norberto Monteiro" Date: Thu, 6 Dec 2012 18:18:59 -0500 Sent to CCL by: "Norberto Monteiro" [norbertokv~!~gmail.com] Dear Subscribers, I have a doubt about the heme cofactor. I tried to optimize it using B3LYP/6-311++g(d,p), and charge +2 and had no success. The basis set is right? There is another kind of base I can use to optimize their geometry?