From owner-chemistry@ccl.net Sat Nov 20 00:53:01 2010
From: "Van Dam, Hubertus J HubertusJJ.vanDam!^!pnl.gov" <owner-chemistry[*]server.ccl.net>
To: CCL
Subject: CCL: convergence failure in NWChem
Message-Id: <-43183-101120005018-17526-h+Qq0spj//HnsoJ5P2AkOQ[*]server.ccl.net>
X-Original-From: "Van Dam, Hubertus J" <HubertusJJ.vanDam|*|pnl.gov>
Content-Language: en-US
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="us-ascii"
Date: Fri, 19 Nov 2010 21:47:12 -0800
MIME-Version: 1.0
Sent to CCL by: "Van Dam, Hubertus J" [HubertusJJ.vanDam^pnl.gov]
Hi Indu,
I am sorry to read that you have problems with NWChem. However, the information you provided is rather limited and not enough for me to be able to say what is going wrong. Could you send me your input file, please? That would give me a chance to have a closer look and see what is going on.
Best wishes,
Huub van Dam
________________________________________
> From: owner-chemistry+hubertus.vandam==pnl.gov/./ccl.net [owner-chemistry+hubertus.vandam==pnl.gov/./ccl.net] On Behalf Of Indu Kaul indu.kaul~~iiserpune.ac.in [owner-chemistry/./ccl.net]
Sent: Friday, November 19, 2010 3:27 AM
To: Van Dam, Hubertus J
Subject: CCL: convergence failure in NWChem
Sent to CCL by: "Indu Kaul" [indu.kaul]![iiserpune.ac.in]
i have ran the frequency calculation for indole-pyridine cluster in NWChem in m062x/aug-ccpvdz.It is error terminated displaying message "error associated with calculations not reaching convergence criteria".PLease sugegest me/correct me to get it done efficiently.http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt
From owner-chemistry@ccl.net Sat Nov 20 06:53:00 2010
From: "elsayed elmeselhy elsayed.elmes=-=yahoo.com" <owner-chemistry[A]server.ccl.net>
To: CCL
Subject: CCL:G: Antiferromagentism of dinulear transition metal complexes
Message-Id: <-43184-101120065201-2613-69R5uKodRoFFeUDvsZByfw[A]server.ccl.net>
X-Original-From: elsayed elmeselhy <elsayed.elmes|a|yahoo.com>
Content-Type: multipart/alternative; boundary="0-915142963-1290253914=:70087"
Date: Sat, 20 Nov 2010 03:51:54 -0800 (PST)
MIME-Version: 1.0
Sent to CCL by: elsayed elmeselhy [elsayed.elmes _ yahoo.com]
--0-915142963-1290253914=:70087
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
Dear All,
I calculated the antiferromagentic singlet state of dinuclear copper ligand=
complex, where, the ligand is=A0 marcocyclic using G09 at B3LYP level. The=
complex is divide to three fragments:
Fragment 1: Cu1 with multiplicity=3D2=20
Fragment 2: Cu2 with multiplicity=3D2=20
Fragment: Macrocyclic ligand with multiplicity=3D1
By inspection the mullikan atomic spin densities, I found the spin density =
on Cu1 and Cu2 are 0.61 and -0.61 respectively, not 2 and -2 as expected.=
=A0 Is there=A0 reason for this result.
Regards,
Sayed
=A0
--- On Wed, 11/10/10, elsayed elmeselhy <elsayed.elmes(a)yahoo.com> wrote:
> From: elsayed elmeselhy <elsayed.elmes(a)yahoo.com>
Subject: Re: CCL: Antiferromagentism of dinulear transition metal complexes
To: "CCL Subscribers" <chemistry(a)ccl.net>
Date: Wednesday, November 10, 2010, 6:31 PM
Dear Dr. Neese and all
Thanks for your reply. I am Gaussian user, so could I calculate the broken =
symmetry state using Gaussian 09. If yes please give a hint about the recip=
e.
On the other hand, the experiment told us that the complex is antiferromage=
ntic. So do I need to determine which the broken symmetry state for this mo=
lecule or work directly as antiferromagentic state?=20
Thanks in advance
Sayed
--- On Wed, 11/10/10, Frank Neese neese_-_thch.uni-bonn.de <owner-chemistry=
(a)ccl.net> wrote:
> From: Frank Neese neese_-_thch.uni-bonn.de <owner-chemistry(a)ccl.net>
Subject: CCL: Antiferromagentism of dinulear transition metal complexes
To: "Mesa, Sayed " <elsayed.elmes(a)yahoo.com>
Date:=0A Wednesday, November 10, 2010, 2:36 PM
Sent to CCL by: Frank Neese [neese!=3D!thch.uni-bonn.de]
Dear Sayed,
> I have to start with the optimized geometry of septet state, right?.=20
> yes
>=20
> Then divide the complex into three fragments (Co1, Co2 and the ligand). T=
he charge and multiplicities will be:
> 4 1, 2 3, 2 -3, 0 1 respectively.=A0 where=20
>=20
> 4 1 charge and multiplicity of=A0 the whole complex
> 2 3 charge and multiplicity of=A0 Co2+ with three alpha electron spin
> 2 -3=A0 charge and multiplicity of=A0 Co2+ with three beta=A0 electron sp=
in
> 1 0=A0 charge and multiplicity of=A0 the ligand
>=20
> Is this scenario is right or not?
>=20
No, it is not correct. You simply state
%scf brokensym 3,3 end
and the program will (hopefully) find the correct broken symmetry state. Go=
od luck!=20
Best=0A regards,
FN
-=3D This is automatically added to each message by the mailing script =3D-=A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20
=A0 =A0 =A0Job: http://www.ccl.net/jobs=20=A0 =A0 =A0=0A=0A =0A=0A=0A
--0-915142963-1290253914=:70087
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Dear All,<br><br>I calculated the antiferroma=
gentic singlet state of dinuclear copper ligand complex, where, the ligand =
is marcocyclic using G09 at B3LYP level. The complex is divide to thr=
ee fragments:<br><br>Fragment 1: Cu1 with multiplicity=3D2 <br>Fragment 2: =
Cu2 with multiplicity=3D2 <br>Fragment: Macrocyclic ligand with multiplicit=
y=3D1<br><br>By inspection the mullikan atomic spin densities, I found the =
spin density on Cu1 and Cu2 are 0.61 and -0.61 respectively, not 2 and -2 a=
s expected. Is there reason for this result.<br><br>Regards,<br=
>Sayed<br><br><br> <br><br><br>--- On <b>Wed, 11/10/10, elsayed elmese=
lhy <i><elsayed.elmes(a)yahoo.com></i></b> wrote:<br><blockquote style=
=3D"border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left=
: 5px;"><br>From: elsayed elmeselhy <elsayed.elmes(a)yahoo.com><br>Subj=
ect: Re:
CCL: Antiferromagentism of dinulear transition metal complexes<br>To: "CCL=
Subscribers" <chemistry(a)ccl.net><br>Date: Wednesday, November 10, 20=
10, 6:31 PM<br><br><div id=3D"yiv316541300"><table border=3D"0" cellpadding=
=3D"0" cellspacing=3D"0"><tbody><tr><td style=3D"font: inherit;" valign=3D"=
top">Dear Dr. Neese and all<br><br>Thanks for your reply. I am Gaussian use=
r, so could I calculate the broken symmetry state using Gaussian 09. If yes=
please give a hint about the recipe.<br><br>On the other hand, the experim=
ent told us that the complex is antiferromagentic. So do I need to determin=
e which the broken symmetry state for this molecule or work directly as ant=
iferromagentic state? <br><br>Thanks in advance<br>Sayed<br><br>--- On <b>W=
ed, 11/10/10, Frank Neese neese_-_thch.uni-bonn.de <i><owner-chemistry(a)c=
cl.net></i></b> wrote:<br><blockquote style=3D"border-left: 2px solid rg=
b(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: Frank Neese
neese_-_thch.uni-bonn.de <owner-chemistry(a)ccl.net><br>Subject: CCL: =
Antiferromagentism of dinulear transition metal complexes<br>To: "Mesa, Say=
ed " <elsayed.elmes(a)yahoo.com><br>Date:=0A Wednesday, Novembe=
r 10, 2010, 2:36 PM<br><br><div class=3D"yiv316541300plainMail"><br>Sent to=
CCL by: Frank Neese [neese!=3D!thch.uni-bonn.de]<br>Dear Sayed,<br><br>>=
; I have to start with the optimized geometry of septet state, right?. <br>=
> yes<br>> <br>> Then divide the complex into three fragments (Co1=
, Co2 and the ligand). The charge and multiplicities will be:<br>> 4 1, =
2 3, 2 -3, 0 1 respectively. where <br>> <br>> 4 1 charge and m=
ultiplicity of the whole complex<br>> 2 3 charge and multiplicity =
of Co2+ with three alpha electron spin<br>> 2 -3 charge and =
multiplicity of Co2+ with three beta electron spin<br>> 1 0&=
nbsp; charge and multiplicity of the ligand<br>> <br>> Is this =
scenario is right or not?<br>> <br><br>No, it is not correct. You simply=
state<br><br>%scf brokensym 3,3 end<br><br>and the program will (hopefully=
) find the correct broken symmetry state. Good luck!
<br>Best=0A regards,<br>FN<br><br><br><br>-=3D This is automatically added=
to each message by the mailing script =3D-<br>To recover the email address=
of the author of the message, please change<br>the strange characters on t=
he top line to the (a) sign. You can also<br>look up the X-Original-From: lin=
e in the mail header.<br><br>E-mail to subscribers: <a rel=3D"nofollow">CHE=
MISTRY(a)ccl.net</a> or use:<br> <a rel=3D"nofollow" targ=
et=3D"_blank" href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http=
://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br>E-mail to administra=
tors: <a rel=3D"nofollow">CHEMISTRY-REQUEST(a)ccl.net</a> or use<br> &n=
bsp; <a rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.ne=
t/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl/send_ccl_mes=
sage</a><br><br<br> <a rel=3D"n=
ofollow" target=3D"_blank"
href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.ccl.net/c=
hemistry/sub_unsub.shtml</a><br><br>Before posting, check wait time at: <a =
rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net">http://www.c=
cl.net</a><br><br>Job: <a rel=3D"nofollow" target=3D"_blank" href=3D"http:/=
/www.ccl.net/jobs">http://www.ccl.net/jobs</a> <br>Conferences: <a rel=3D"n=
ofollow" target=3D"_blank" href=3D"http://server.ccl.net/chemistry/announce=
ments/conferences/">http://server.ccl.net/chemistry/announcements/conferenc=
es/</a><br><br>Search Messages: <a rel=3D"nofollow" target=3D"_blank" href=
=3D"http://www.ccl.net/chemistry/searchccl/index.shtml">http://www.ccl.net/=
chemistry/searchccl/index.shtml</a><br><br>If your mail bounces from CCL wi=
th 5.7.1 error, check:<br> <a rel=3D"nofollow" target=
=3D"_blank" href=3D"http://www.ccl.net/spammers.txt">http://www.ccl.net/spa=
mmers.txt</a><br><br>RTFI: <a rel=3D"nofollow" target=3D"_blank"
href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/">http://www.cc=
l.net/chemistry/aboutccl/instructions/</a><br><br><br></div></blockquote></=
td></tr></tbody></table><br>=0A=0A </div></blockquote></td></tr></tabl=
e><br>=0A=0A
--0-915142963-1290253914=:70087--
From owner-chemistry@ccl.net Sat Nov 20 09:13:00 2010
From: "Frank Neese neese-x-thch.uni-bonn.de" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: Antiferromagentism of dinulear transition metal complexes
Message-Id: <-43185-101120084421-23599-QlbAE0VdIWvL1uzbkJXZog . server.ccl.net>
X-Original-From: Frank Neese <neese{:}thch.uni-bonn.de>
Content-Transfer-Encoding: 7bit
Content-Type: multipart/alternative;
boundary=Apple-Mail-11-568544992
Date: Sat, 20 Nov 2010 14:47:53 +0100
Mime-Version: 1.0 (iPad Mail 7B405)
Sent to CCL by: Frank Neese [neese*thch.uni-bonn.de]
--Apple-Mail-11-568544992
Content-Type: text/plain;
charset=us-ascii
Content-Transfer-Encoding: quoted-printable
For perfectly ionic Cu(II) you would get spin population (not density!) =
of magnitude one for the coppers. You see the effect of metral ligand =
covalency coupled to the variational nature of the broken symmetry =
method.=20
All the best,
Frank Neese=20
Von meinem iPad gesendet
Am 20.11.2010 um 12:51 schrieb "elsayed elmeselhy =
elsayed.elmes=3D-=3Dyahoo.com" <owner-chemistry|,|ccl.net>:
> Dear All,
>=20
> I calculated the antiferromagentic singlet state of dinuclear copper =
ligand complex, where, the ligand is marcocyclic using G09 at B3LYP =
level. The complex is divide to three fragments:
>=20
> Fragment 1: Cu1 with multiplicity=3D2=20
> Fragment 2: Cu2 with multiplicity=3D2=20
> Fragment: Macrocyclic ligand with multiplicity=3D1
>=20
> By inspection the mullikan atomic spin densities, I found the spin =
density on Cu1 and Cu2 are 0.61 and -0.61 respectively, not 2 and -2 as =
expected. Is there reason for this result.
>=20
> Regards,
> Sayed
>=20
>=20
> =20
>=20
>=20
> --- On Wed, 11/10/10, elsayed elmeselhy <elsayed.elmes###yahoo.com> =
wrote:
>=20
> From: elsayed elmeselhy <elsayed.elmes###yahoo.com>
> Subject: Re: CCL: Antiferromagentism of dinulear transition metal =
complexes
> To: "CCL Subscribers" <chemistry###ccl.net>
> Date: Wednesday, November 10, 2010, 6:31 PM
>=20
> Dear Dr. Neese and all
>=20
> Thanks for your reply. I am Gaussian user, so could I calculate the =
broken symmetry state using Gaussian 09. If yes please give a hint about =
the recipe.
>=20
> On the other hand, the experiment told us that the complex is =
antiferromagentic. So do I need to determine which the broken symmetry =
state for this molecule or work directly as antiferromagentic state?=20
>=20
> Thanks in advance
> Sayed
>=20
> --- On Wed, 11/10/10, Frank Neese neese_-_thch.uni-bonn.de =
<owner-chemistry###ccl.net> wrote:
>=20
> From: Frank Neese neese_-_thch.uni-bonn.de <owner-chemistry###ccl.net>
> Subject: CCL: Antiferromagentism of dinulear transition metal =
complexes
> To: "Mesa, Sayed " <elsayed.elmes###yahoo.com>
> Date: Wednesday, November 10, 2010, 2:36 PM
>=20
>=20
> Sent to CCL by: Frank Neese [neese!=3D!thch.uni-bonn.de]
> Dear Sayed,
>=20
> > I have to start with the optimized geometry of septet state, right?.=20=
> > yes
> >=20
> > Then divide the complex into three fragments (Co1, Co2 and the =
ligand). The charge and multiplicities will be:
> > 4 1, 2 3, 2 -3, 0 1 respectively. where=20
> >=20
> > 4 1 charge and multiplicity of the whole complex
> > 2 3 charge and multiplicity of Co2+ with three alpha electron spin
> > 2 -3 charge and multiplicity of Co2+ with three beta electron =
spin
> > 1 0 charge and multiplicity of the ligand
> >=20
> > Is this scenario is right or not?
> >=20
>=20
> No, it is not correct. You simply state
>=20
> %scf brokensym 3,3 end
>=20
> and the program will (hopefully) find the correct broken symmetry =
state. Good luck!=20
> Best regards,
> FN
>=20
>=20
>=20
> -=3D This is automatically added to each message by the mailing script =
=3D-
> To recover the email address of the author of the message, please =
change
> the strange characters on the top line to the ### sign. You can also>=20
> E-mail to subscribers: CHEMISTRY###ccl.net or use:>=20
> E-mail to administrators: CHEMISTRY-REQUEST###ccl.net or use>=20
>=20>=20>=20
> Job: http://www.ccl.net/jobs=20
> Conferences: =
http://server.ccl.net/chemistry/announcements/conferences/
>=20>=20>=20>=20
>=20
>=20
>=20
--Apple-Mail-11-568544992
Content-Type: text/html;
charset=utf-8
Content-Transfer-Encoding: quoted-printable
<html><body bgcolor=3D"#FFFFFF"><div>For perfectly ionic Cu(II) you =
would get spin population (not density!) of magnitude one for the =
coppers. You see the effect of metral ligand covalency coupled to the =
variational nature of the broken symmetry =
method. </div><div><br></div><div>All the best,</div><div>Frank =
Neese <br><br>Von meinem iPad gesendet</div><div><br>Am 20.11.2010 =
um 12:51 schrieb "elsayed elmeselhy elsayed.elmes=3D-=3Dyahoo.com" =
<<a =
href=3D"mailto:owner-chemistry|,|ccl.net">owner-chemistry|,|ccl.net</a>>:<b=
r><br></div><div></div><blockquote type=3D"cite"><div><table =
cellspacing=3D"0" cellpadding=3D"0" border=3D"0"><tbody><tr><td =
valign=3D"top" style=3D"font: inherit;">Dear All,<br><br>I calculated =
the antiferromagentic singlet state of dinuclear copper ligand complex, =
where, the ligand is marcocyclic using G09 at B3LYP level. The =
complex is divide to three fragments:<br><br>Fragment 1: Cu1 with =
multiplicity=3D2 <br>Fragment 2: Cu2 with multiplicity=3D2 <br>Fragment: =
Macrocyclic ligand with multiplicity=3D1<br><br>By inspection the =
mullikan atomic spin densities, I found the spin density on Cu1 and Cu2 =
are 0.61 and -0.61 respectively, not 2 and -2 as expected. Is =
there reason for this =
result.<br><br>Regards,<br>Sayed<br><br><br> <br><br><br>--- On =
<b>Wed, 11/10/10, elsayed elmeselhy =
<i><elsayed.elmes###yahoo.com></i></b> wrote:<br><blockquote =
style=3D"border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; =
padding-left: 5px;"><br>From: elsayed elmeselhy =
<elsayed.elmes###yahoo.com><br>Subject: Re:
CCL: Antiferromagentism of dinulear transition metal complexes<br>To: =
"CCL Subscribers" <chemistry###ccl.net><br>Date: Wednesday, =
November 10, 2010, 6:31 PM<br><br><div id=3D"yiv316541300"><table =
border=3D"0" cellpadding=3D"0" cellspacing=3D"0"><tbody><tr><td =
style=3D"font: inherit;" valign=3D"top">Dear Dr. Neese and =
all<br><br>Thanks for your reply. I am Gaussian user, so could I =
calculate the broken symmetry state using Gaussian 09. If yes please =
give a hint about the recipe.<br><br>On the other hand, the experiment =
told us that the complex is antiferromagentic. So do I need to determine =
which the broken symmetry state for this molecule or work directly as =
antiferromagentic state? <br><br>Thanks in advance<br>Sayed<br><br>--- =
On <b>Wed, 11/10/10, Frank Neese neese_-_thch.uni-bonn.de =
<i><owner-chemistry###ccl.net></i></b> wrote:<br><blockquote =
style=3D"border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; =
padding-left: 5px;"><br>From: Frank Neese
neese_-_thch.uni-bonn.de <owner-chemistry###ccl.net><br>Subject: =
CCL: Antiferromagentism of dinulear transition metal complexes<br>To: =
"Mesa, Sayed " <elsayed.elmes###yahoo.com><br>Date:
Wednesday, November 10, 2010, 2:36 PM<br><br><div =
class=3D"yiv316541300plainMail"><br>Sent to CCL by: Frank Neese =
[neese!=3D!thch.uni-bonn.de]<br>Dear Sayed,<br><br>> I have to start =
with the optimized geometry of septet state, right?. <br>> =
yes<br>> <br>> Then divide the complex into three fragments (Co1, =
Co2 and the ligand). The charge and multiplicities will be:<br>> 4 1, =
2 3, 2 -3, 0 1 respectively. where <br>> <br>> 4 1 charge =
and multiplicity of the whole complex<br>> 2 3 charge and =
multiplicity of Co2+ with three alpha electron spin<br>> 2 =
-3 charge and multiplicity of Co2+ with three beta =
electron spin<br>> 1 0 charge and multiplicity of the =
ligand<br>> <br>> Is this scenario is right or not?<br>> =
<br><br>No, it is not correct. You simply state<br><br>%scf brokensym =
3,3 end<br><br>and the program will (hopefully) find the correct broken =
symmetry state. Good luck!
<br>Best
regards,<br>FN<br><br><br><br>-=3D This is automatically added to each =
message by the mailing script =3D-<br>To recover the email address of =
the author of the message, please change<br>the strange characters on =
the top line to the ### sign. You can also<br>look up the =
X-Original-From: line in the mail header.<br><br>E-mail to subscribers: =
<a rel=3D"nofollow">CHEMISTRY###ccl.net</a> or use:<br> =
<a rel=3D"nofollow" target=3D"_blank" =
href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message"><a =
href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.ne=
t/cgi-bin/ccl/send_ccl_message</a></a><br><br>E-mail to administrators: =
<a rel=3D"nofollow">CHEMISTRY-REQUEST###ccl.net</a> or use<br> =
<a rel=3D"nofollow" target=3D"_blank" =
href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message"><a =
href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.ne=
t/cgi-bin/ccl/send_ccl_message</a></a><br><br><br> =
<a rel=3D"nofollow" target=3D"_blank" =
href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml"><a =
href=3D"http://www.ccl.net/chemistry/sub_unsub.shtml">http://www.ccl.net/c=
hemistry/sub_unsub.shtml</a></a><br><br>Before posting, check wait time =
at: <a rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net"><a =
href=3D"http://www.ccl.net">http://www.ccl.net</a></a><br><br>Job: <a =
rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/jobs"><a =
href=3D"http://www.ccl.net/jobs">http://www.ccl.net/jobs</a></a> =
<br>Conferences: <a rel=3D"nofollow" target=3D"_blank" =
href=3D"http://server.ccl.net/chemistry/announcements/conferences/"><a =
href=3D"http://server.ccl.net/chemistry/announcements/conferences/">http:/=
/server.ccl.net/chemistry/announcements/conferences/</a></a><br><br>Search=
Messages: <a rel=3D"nofollow" target=3D"_blank" =
href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml"><a =
href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml">http://www.ccl=
.net/chemistry/searchccl/index.shtml</a></a><br><br>If your mail bounces =
> from CCL with 5.7.1 error, check:<br> <a =
rel=3D"nofollow" target=3D"_blank" =
href=3D"http://www.ccl.net/spammers.txt"><a =
href=3D"http://www.ccl.net/spammers.txt">http://www.ccl.net/spammers.txt</=
a></a><br><br>RTFI: <a rel=3D"nofollow" target=3D"_blank" =
href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/"><a =
href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/">http://www.cc=
l.net/chemistry/aboutccl/instructions/</a></a><br><br><br></div></blockquo=
te></td></tr></tbody></table><br>
</div></blockquote></td></tr></tbody></table><br>
</div></blockquote></body></html>=
--Apple-Mail-11-568544992--
From owner-chemistry@ccl.net Sat Nov 20 10:06:01 2010
From: "Pravesh GOHEE kev_prav*yahoo.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL:G: error l202 while calculating geometry opt.
Message-Id: <-43186-101119113819-19266-HSWboc7Wh0V/WCo+cpJP2Q : server.ccl.net>
X-Original-From: "Pravesh GOHEE" <kev_prav||yahoo.com>
Date: Fri, 19 Nov 2010 11:38:18 -0500
Sent to CCL by: "Pravesh GOHEE" [kev_prav,,yahoo.com]
hi
Old framework group not present or wrong length.
Error termination via Lnk1e in C:\G03W\l202.exe at Fri Nov 19 13:29:33 2010.
if any one can clarify this and provide a solution please.
From owner-chemistry@ccl.net Sat Nov 20 10:40:00 2010
From: "Jan Labanowski janl^speakeasy.net" <owner-chemistry(a)server.ccl.net>
To: CCL
Subject: CCL: Your beloved CCL admin will be flying for over a week
Message-Id: <-43187-101120103020-26795-Rpi1pL1CBkMw8PLcA2/HJw(a)server.ccl.net>
X-Original-From: Jan Labanowski <janl:speakeasy.net>
Content-Disposition: inline
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset="utf-8"
Date: Sat, 20 Nov 2010 10:30:13 EST
MIME-Version: 1.0
Sent to CCL by: Jan Labanowski [janl{}speakeasy.net]
Dear CCL,
I am leaving CCL unattended for about 10 days. Expect the unexpected since I do
not know how often I can log in remotely. The messages that need to be approved
by me will have a long wait time. If power goes down, I have "people" who will
come and "push the button" but not much else. In short, the critical and
overstaffed CCL IT Department will be away. Hence, if s..t happens, you may notice...
All the best for those who will eat fat bird next week and successful shopping on
Black Friday for all of us.
Your CCL Admin
Jan Labanowski
From owner-chemistry@ccl.net Sat Nov 20 15:21:00 2010
From: "elsayed elmeselhy elsayed.elmes*yahoo.com" <owner-chemistry-*-server.ccl.net>
To: CCL
Subject: CCL:G: Antiferromagentism of dinulear transition metal complexes
Message-Id: <-43188-101120151914-6657-AvbOfcYXPqtgqddPxITcDQ-*-server.ccl.net>
X-Original-From: elsayed elmeselhy <elsayed.elmes**yahoo.com>
Content-Type: multipart/alternative; boundary="0-203853348-1290284346=:18847"
Date: Sat, 20 Nov 2010 12:19:06 -0800 (PST)
MIME-Version: 1.0
Sent to CCL by: elsayed elmeselhy [elsayed.elmes__yahoo.com]
--0-203853348-1290284346=:18847
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
Thanks for Dr. F. Nesse. However, I am using G09 for calculations. I could =
calculate Mullikan spin density on each atom, however, how I can calculate =
the spin population analysis using G09?
Regards
Sayed
--- On Sat, 11/20/10, Frank Neese neese-x-thch.uni-bonn.de <owner-chemistry=
_-_ccl.net> wrote:
> From: Frank Neese neese-x-thch.uni-bonn.de <owner-chemistry_-_ccl.net>
Subject: CCL:G: Antiferromagentism of dinulear transition metal complexes
To: "Mesa, Sayed " <elsayed.elmes_-_yahoo.com>
Date: Saturday, November 20, 2010, 3:47 PM
For perfectly ionic Cu(II) you would get spin population (not density!) of =
magnitude one for the coppers. You see the effect of metral ligand covalenc=
y coupled to the variational nature of the broken symmetry method.=A0
All the best,Frank Neese=A0
Von meinem iPad gesendet
Am 20.11.2010 um 12:51 schrieb "elsayed elmeselhy elsayed.elmes=3D-=3Dyahoo=
.com" <owner-chemistry:_:ccl.net>:
Dear All,
I calculated the antiferromagentic singlet state of dinuclear copper ligand=
complex, where, the ligand is=A0 marcocyclic using G09 at B3LYP level. The=
complex is divide to three fragments:
Fragment 1: Cu1 with multiplicity=3D2=20
Fragment 2: Cu2 with multiplicity=3D2=20
Fragment: Macrocyclic ligand with multiplicity=3D1
By inspection the mullikan atomic spin densities, I found the spin density =
on Cu1 and Cu2 are 0.61 and -0.61 respectively, not 2 and -2 as expected.=
=A0 Is there=A0 reason for this result.
Regards,
Sayed
=A0
--- On Wed, 11/10/10, elsayed elmeselhy <elsayed.elmes###yahoo.com> wrote:
> From: elsayed elmeselhy <elsayed.elmes###yahoo.com>
Subject: Re:=0A CCL: Antiferromagentism of dinulear transition metal comple=
xes
To: "CCL Subscribers" <chemistry###ccl.net>
Date: Wednesday, November 10, 2010, 6:31 PM
Dear Dr. Neese and all
Thanks for your reply. I am Gaussian user, so could I calculate the broken =
symmetry state using Gaussian 09. If yes please give a hint about the recip=
e.
On the other hand, the experiment told us that the complex is antiferromage=
ntic. So do I need to determine which the broken symmetry state for this mo=
lecule or work directly as antiferromagentic state?=20
Thanks in advance
Sayed
--- On Wed, 11/10/10, Frank Neese neese_-_thch.uni-bonn.de <owner-chemistry=
###ccl.net> wrote:
> From: Frank Neese=0A neese_-_thch.uni-bonn.de <owner-chemistry###ccl.net>
Subject: CCL: Antiferromagentism of dinulear transition metal complexes
To: "Mesa, Sayed " <elsayed.elmes###yahoo.com>
Date:=0A Wednesday, November 10, 2010, 2:36 PM
Sent to CCL by: Frank Neese [neese!=3D!thch.uni-bonn.de]
Dear Sayed,
> I have to start with the optimized geometry of septet state, right?.=20
> yes
>=20
> Then divide the complex into three fragments (Co1, Co2 and the ligand). T=
he charge and multiplicities will be:
> 4 1, 2 3, 2 -3, 0 1 respectively.=A0 where=20
>=20
> 4 1 charge and multiplicity of=A0 the whole complex
> 2 3 charge and multiplicity of=A0 Co2+ with three alpha electron spin
> 2 -3=A0 charge and multiplicity of=A0 Co2+ with three beta=A0 electron sp=
in
> 1 0=A0 charge and multiplicity of=A0 the ligand
>=20
> Is this scenario is right or not?
>=20
No, it is not correct. You simply state
%scf brokensym 3,3 end
and the program will (hopefully) find the correct broken symmetry state. Go=
od luck!=0A=20
Best=0A regards,
FN
-=3D This is automatically added to each message by the mailing script =3D-the strange characters on the top line to the ### sign. You can alsoE-mail to subscribers: CHEMISTRY###ccl.net or use:
=A0 =A0 =A0E-mail to administrators: CHEMISTRY-REQUEST###ccl.net or use
=A0 =A0 =A0=A0 =A0 =A0Job: http://www.ccl.net/jobs=20If your mail bounces > from CCL with 5.7.1 error, check:
=A0 =A0 =A0=0A=0A =20
=0A=0A =0A=0A=0A
--0-203853348-1290284346=:18847
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable
<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Thanks for Dr. F. Nesse. However, I am using =
G09 for calculations. I could calculate Mullikan spin density on each atom,=
however, how I can calculate the spin population analysis using G09?<br><b=
r>Regards<br>Sayed<br><br>--- On <b>Sat, 11/20/10, Frank Neese neese-x-thch=
.uni-bonn.de <i><owner-chemistry_-_ccl.net></i></b> wrote:<br><blockquo=
te style=3D"border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padd=
ing-left: 5px;"><br>From: Frank Neese neese-x-thch.uni-bonn.de <owner-ch=
emistry_-_ccl.net><br>Subject: CCL:G: Antiferromagentism of dinulear trans=
ition metal complexes<br>To: "Mesa, Sayed " <elsayed.elmes_-_yahoo=
.com><br>Date: Saturday, November 20, 2010, 3:47 PM<br><br><div id=3D"yi=
v1998525453"><div>For perfectly ionic Cu(II) you would get spin population =
(not density!) of magnitude one for the coppers. You see the effect of metr=
al
ligand covalency coupled to the variational nature of the broken symmetry =
method. </div><div><br></div><div>All the best,</div><div>Frank Neese&=
nbsp;<br><br>Von meinem iPad gesendet</div><div><br>Am 20.11.2010 um 12:51 =
schrieb "elsayed elmeselhy elsayed.elmes=3D-=3Dyahoo.com" <<a rel=3D"nof=
ollow" ymailto=3D"mailto:owner-chemistry:_:ccl.net" target=3D"_blank" href=
=3D"/mc/compose?to=3Downer-chemistry:_:ccl.net">owner-chemistry:_:ccl.net</=
a>>:<br><br></div><div></div><blockquote type=3D"cite"><div><table borde=
r=3D"0" cellpadding=3D"0" cellspacing=3D"0"><tbody><tr><td style=3D"font: i=
nherit;" valign=3D"top">Dear All,<br><br>I calculated the antiferromagentic=
singlet state of dinuclear copper ligand complex, where, the ligand is&nbs=
p; marcocyclic using G09 at B3LYP level. The complex is divide to three fra=
gments:<br><br>Fragment 1: Cu1 with multiplicity=3D2 <br>Fragment 2: Cu2 wi=
th multiplicity=3D2 <br>Fragment: Macrocyclic ligand with multiplicity=3D1<=
br><br>By inspection the
mullikan atomic spin densities, I found the spin density on Cu1 and Cu2 ar=
e 0.61 and -0.61 respectively, not 2 and -2 as expected. Is there&nbs=
p; reason for this result.<br><br>Regards,<br>Sayed<br><br><br> <br><b=
r><br>--- On <b>Wed, 11/10/10, elsayed elmeselhy <i><elsayed.elmes###yah=
oo.com></i></b> wrote:<br><blockquote style=3D"border-left: 2px solid rg=
b(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From: elsayed elm=
eselhy <elsayed.elmes###yahoo.com><br>Subject: Re:=0A CCL: Antiferrom=
agentism of dinulear transition metal complexes<br>To: "CCL Subscribers" &l=
t;chemistry###ccl.net><br>Date: Wednesday, November 10, 2010, 6:31 PM<br=
><br><div id=3D"yiv1998525453yiv316541300"><table border=3D"0" cellpadding=
=3D"0" cellspacing=3D"0"><tbody><tr><td style=3D"font: inherit;" valign=3D"=
top">Dear Dr. Neese and all<br><br>Thanks for your reply. I am Gaussian use=
r, so could I calculate the broken symmetry state using Gaussian 09. If yes=
please give a hint about the recipe.<br><br>On the other hand, the experim=
ent told us that the complex is antiferromagentic. So do I need to determin=
e which the broken symmetry state for this molecule or work directly as ant=
iferromagentic state? <br><br>Thanks in advance<br>Sayed<br><br>--- On <b>W=
ed, 11/10/10, Frank Neese neese_-_thch.uni-bonn.de <i><owner-chemistry##=
#ccl.net></i></b> wrote:<br><blockquote style=3D"border-left: 2px solid =
rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>From:
Frank Neese=0A neese_-_thch.uni-bonn.de <owner-chemistry###ccl.net><=
br>Subject: CCL: Antiferromagentism of dinulear transition metal complexes<=
br>To: "Mesa, Sayed " <elsayed.elmes###yahoo.com><br>Date:=0A Wednesd=
ay, November 10, 2010, 2:36 PM<br><br><div class=3D"yiv1998525453yiv3165413=
00plainMail"><br>Sent to CCL by: Frank Neese [neese!=3D!thch.uni-bonn.de]<b=
r>Dear Sayed,<br><br>> I have to start with the optimized geometry of se=
ptet state, right?. <br>> yes<br>> <br>> Then divide the complex i=
nto three fragments (Co1, Co2 and the ligand). The charge and multiplicitie=
s will be:<br>> 4 1, 2 3, 2 -3, 0 1 respectively. where <br>> <=
br>> 4 1 charge and multiplicity of the whole complex<br>> 2 3 =
charge and multiplicity of Co2+ with three alpha electron spin<br>>=
; 2 -3 charge and multiplicity of Co2+ with three beta el=
ectron spin<br>> 1 0 charge and multiplicity of the ligand<b=
r>> <br>> Is this scenario is right or not?<br>> <br><br>No, it is=
not correct. You simply state<br><br>%scf brokensym 3,3 end<br><br>and the=
program will (hopefully) find the correct broken symmetry
state. Good luck!=0A <br>Best=0A regards,<br>FN<br><br><br><br>-=3D This i=
s automatically added to each message by the mailing script =3D-<br>To reco=
ver the email address of the author of the message, please change<br>the st=
range characters on the top line to the ### sign. You can also<br>look up t=
he X-Original-From: line in the mail header.<br><br>E-mail to subscribers: =
<a rel=3D"nofollow">CHEMISTRY###ccl.net</a> or use:<br> =
<a rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/cgi-bin/c=
cl/send_ccl_message"></a><a rel=3D"nofollow" target=3D"_blank" href=3D"http=
://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.net/cgi-bin/ccl=
/send_ccl_message</a><br><br>E-mail to administrators: <a rel=3D"nofollow">=
CHEMISTRY-REQUEST###ccl.net</a> or use<br> <a rel=3D"no=
follow" target=3D"_blank" href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_m=
essage"></a><a rel=3D"nofollow" target=3D"_blank"
href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message">http://www.ccl.ne=
t/cgi-bin/ccl/send_ccl_message</a><br><br><br> <a rel=
=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/chemistry/sub_un=
sub.shtml"></a><a rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl=
.net/chemistry/sub_unsub.shtml">http://www.ccl.net/chemistry/sub_unsub.shtm=
l</a><br><br>Before posting, check wait time at: <a rel=3D"nofollow" target=
=3D"_blank" href=3D"http://www.ccl.net"></a><a rel=3D"nofollow" target=3D"_=
blank" href=3D"http://www.ccl.net">http://www.ccl.net</a><br><br>Job: <a re=
l=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/jobs"></a><a re=
l=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/jobs">http://ww=
w.ccl.net/jobs</a> <br>Conferences: <a rel=3D"nofollow" target=3D"_blank" h=
ref=3D"http://server.ccl.net/chemistry/announcements/conferences/"></a><a r=
el=3D"nofollow" target=3D"_blank"
href=3D"http://server.ccl.net/chemistry/announcements/conferences/">http:/=
/server.ccl.net/chemistry/announcements/conferences/</a><br><br>Search Mess=
ages: <a rel=3D"nofollow" target=3D"_blank" href=3D"http://www.ccl.net/chem=
istry/searchccl/index.shtml"></a><a rel=3D"nofollow" target=3D"_blank" href=
=3D"http://www.ccl.net/chemistry/searchccl/index.shtml">http://www.ccl.net/=
chemistry/searchccl/index.shtml</a><br><br>If your mail bounces > from C=
CL with 5.7.1 error, check:<br> <a rel=3D"nofollow" tar=
get=3D"_blank" href=3D"http://www.ccl.net/spammers.txt"></a><a rel=3D"nofol=
low" target=3D"_blank" href=3D"http://www.ccl.net/spammers.txt">http://www.=
ccl.net/spammers.txt</a><br><br>RTFI: <a rel=3D"nofollow" target=3D"_blank"=
href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/"></a><a rel=3D=
"nofollow" target=3D"_blank"
href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/">http://www.cc=
l.net/chemistry/aboutccl/instructions/</a><br><br><br></div></blockquote></=
td></tr></tbody></table><br>=0A=0A </div></blockquote></td></tr></tbod=
y></table><br>=0A=0A </div></blockquote></div></blockquote></td></tr><=
/table><br>=0A=0A
--0-203853348-1290284346=:18847--