From owner-chemistry@ccl.net Sat Nov 20 00:53:01 2010 From: "Van Dam, Hubertus J HubertusJJ.vanDam!^!pnl.gov" 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" 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" 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 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 wrote: > From: elsayed elmeselhy Subject: Re: CCL: Antiferromagentism of dinulear transition metal complexes To: "CCL Subscribers" 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 wrote: > From: Frank Neese neese_-_thch.uni-bonn.de Subject: CCL: Antiferromagentism of dinulear transition metal complexes To: "Mesa, Sayed " 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
=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" 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 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" : > 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 = wrote: >=20 > From: elsayed elmeselhy > Subject: Re: CCL: Antiferromagentism of dinulear transition metal = complexes > To: "CCL Subscribers" > 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 = wrote: >=20 > From: Frank Neese neese_-_thch.uni-bonn.de > Subject: CCL: Antiferromagentism of dinulear transition metal = complexes > To: "Mesa, Sayed " > 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
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. 

All the best,
Frank = Neese 

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 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:

Fragment 1: Cu1 with multiplicity=3D2
Fragment 2: = Cu2 with multiplicity=3D2
Fragment: Macrocyclic ligand with multiplicit= y=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 a= s expected.  Is there  reason for this result.

Regards,Sayed


 


--- On Wed, 11/10/10, elsayed elmese= lhy <elsayed.elmes(a)yahoo.com> wrote:

From: elsayed elmeselhy <elsayed.elmes(a)yahoo.com>
Subj= ect: Re: CCL: Antiferromagentism of dinulear transition metal complexes
To: "CCL= Subscribers" <chemistry(a)ccl.net>
Date: Wednesday, November 10, 20= 10, 6:31 PM

Dear Dr. Neese and all

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.

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?

Thanks in advance
Sayed

--- On W= ed, 11/10/10, Frank Neese neese_-_thch.uni-bonn.de <owner-chemistry(a)c= cl.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, Say= ed " <elsayed.elmes(a)yahoo.com>
Date:=0A Wednesday, Novembe= r 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?.
= > yes
>
> 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
>
> 4 1 charge and m= ultiplicity 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&= nbsp; charge and multiplicity of  the ligand
>
> Is this = scenario is right or not?
>

No, it is not correct. You simply= state

%scf brokensym 3,3 end

and the program will (hopefully= ) find the correct broken symmetry state. Good luck!
Best=0A regards,
FN



-=3D This is automatically added= to each message by the mailing script =3D-
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=0A=0A
Dear All,

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:

Fragment 1: Cu1 with = multiplicity=3D2
Fragment 2: Cu2 with multiplicity=3D2
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.  Is = there  reason for this = result.

Regards,
Sayed


 


--- On = Wed, 11/10/10, elsayed elmeselhy = <elsayed.elmes###yahoo.com> wrote:

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

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 recipe.

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?

Thanks in advance
Sayed

--- = On Wed, 11/10/10, Frank Neese neese_-_thch.uni-bonn.de = <owner-chemistry###ccl.net> wrote:

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


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?.
> = yes
>
> 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
>
> 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
>
> Is this scenario is right or not?
> =

No, it is not correct. You simply state

%scf brokensym = 3,3 end

and the program will (hopefully) find the correct broken = symmetry state. Good luck!
Best regards,
FN



-=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
look up the = X-Original-From: line in the mail header.

E-mail to subscribers: = CHEMISTRY###ccl.net or use:
    =   http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message

E-mail to administrators: = CHEMISTRY-REQUEST###ccl.net or use
  =     http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message


      = http://www.ccl.net/c= hemistry/sub_unsub.shtml

Before posting, check wait time = at: http://www.ccl.net

Job: http://www.ccl.net/jobs =
Conferences: http:/= /server.ccl.net/chemistry/announcements/conferences/

Search= Messages: http://www.ccl= .net/chemistry/searchccl/index.shtml

If your mail bounces = > from CCL with 5.7.1 error, check:
      http://www.ccl.net/spammers.txt

RTFI: http://www.cc= l.net/chemistry/aboutccl/instructions/




= --Apple-Mail-11-568544992-- From owner-chemistry@ccl.net Sat Nov 20 10:06:01 2010 From: "Pravesh GOHEE kev_prav*yahoo.com" 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" 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" 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 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" 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 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 wrote: > From: Frank Neese neese-x-thch.uni-bonn.de Subject: CCL:G: Antiferromagentism of dinulear transition metal complexes To: "Mesa, Sayed " 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" : 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 wrote: > From: elsayed elmeselhy Subject: Re:=0A CCL: Antiferromagentism of dinulear transition metal comple= xes To: "CCL Subscribers" 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 wrote: > From: Frank Neese=0A neese_-_thch.uni-bonn.de Subject: CCL: Antiferromagentism of dinulear transition metal complexes To: "Mesa, Sayed " 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>
=0A=0A --0-203853348-1290284346=:18847--
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-ch= emistry_-_ccl.net>
Subject: CCL:G: Antiferromagentism of dinulear trans= ition 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 metr= al ligand covalency coupled to the variational nature of the broken symmetry = method. 

All the best,
Frank Neese&= nbsp;

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&nbs= p; marcocyclic using G09 at B3LYP level. The complex is divide to three fra= gments:

Fragment 1: Cu1 with multiplicity=3D2
Fragment 2: Cu2 wi= th multiplicity=3D2
Fragment: Macrocyclic ligand with multiplicity=3D1<= 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.

Regards,
Sayed


 

--- On Wed, 11/10/10, elsayed elmeselhy <elsayed.elmes###yah= oo.com> wrote:

From: elsayed elm= eselhy <elsayed.elmes###yahoo.com>
Subject: Re:=0A CCL: Antiferrom= agentism of dinulear transition metal complexes
To: "CCL Subscribers" &l= t;chemistry###ccl.net>
Date: Wednesday, November 10, 2010, 6:31 PM
Dear Dr. Neese and all

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.

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?

Thanks in advance
Sayed

--- On W= ed, 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><= br>Subject: CCL: Antiferromagentism of dinulear transition metal complexes<= br>To: "Mesa, Sayed " <elsayed.elmes###yahoo.com>
Date:=0A Wednesd= ay, 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 se= ptet state, right?.
> yes
>
> Then divide the complex i= nto three fragments (Co1, Co2 and the ligand). The charge and multiplicitie= s will be:
> 4 1, 2 3, 2 -3, 0 1 respectively.  where
> <= br>> 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  el= ectron spin
> 1 0  charge and multiplicity of  the ligand>
> Is this scenario is right or not?
>

No, it is= not correct. You simply state

%scf brokensym 3,3 end

and the= program will (hopefully) find the correct broken symmetry state. Good luck!=0A
Best=0A regards,
FN



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