From owner-chemistry@ccl.net Tue Jan 10 03:45:00 2012
From: "Sathya Perumal sathya_-_theochem.kth.se" <owner-chemistry[#]server.ccl.net>
To: CCL
Subject: CCL: Clarification for restricted/unrestricted spin in TDDFT
Message-Id: <-46130-120110022633-17393-j8ppfD0XmOM3I47Sop+tSQ[#]server.ccl.net>
X-Original-From: Sathya Perumal <sathya|-|theochem.kth.se>
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Sent to CCL by: Sathya Perumal [sathya^-^theochem.kth.se]
--14dae93996e995789d04b6276eb9
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Hi,
    Molecules with unpaired electrons can be treated with un-restricted scf
calculation(different spatial orbitals for alpha and beta electrons), that
gives wave function essentially not an eigenfunction of spin-operator
S$^2$. However, since there is no forced constraint on molecular orbitals
for paired electron occupation, the energy obtained with Unrestricted
procedure is less than Restricted method.

  E$_{Unrestricted energy}$ < E$_{restricted energy}


Sathya

--
KTH
On 9 January 2012 23:16, jacqueline cawthray jcawth01,,gmail.com <
owner-chemistry(a)ccl.net> wrote:

>
> Sent to CCL by: "jacqueline  cawthray" [jcawth01_+_gmail.com]
> Hi
>
> I'm trying to calculate the UV spectra of some transition metal complexes
> involving Cu2+, Fe3+ and Zn2+. I have successfully been able to calculate
> Zn2+
> complexes which show good agreement with experimental results. However I am
> not having much luck with Cu2+ or Fe3+. I understand I may need to change
> basis sets (I have been using B3LYP/6-31+g(d,p) and am currently trying
> with
> LanL2Dz on the metal) but have read about using unrestricted B3LYP. Can
> someone possibly explain (in laymans terms) what the difference between
> restricted and unrestricted is so I can decide which to use?
>
> Thanks
> Jacquie>
>
>

--14dae93996e995789d04b6276eb9
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Hi,<br>=A0=A0=A0 Molecules with unpaired electrons can be treated with un-r=
estricted scf calculation(different spatial orbitals for alpha and beta ele=
ctrons), that gives wave function essentially not an eigenfunction of spin-=
operator S$^2$. However, since there is no forced constraint on molecular o=
rbitals for paired electron occupation, the energy obtained with Unrestrict=
ed procedure is less than Restricted method.<br>

<br>=A0 E$_{Unrestricted energy}$ &lt; E$_{restricted energy}<br><br><br>Sa=
thya<br><br>--<br>KTH<br><div class=3D"gmail_quote">On 9 January 2012 23:16=
, jacqueline cawthray jcawth01,,<a href=3D"http://gmail.com">gmail.com</a> =
<span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry(a)ccl.net">owner-chem=
istry(a)ccl.net</a>&gt;</span> wrote:<br>

<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;jacqueline =A0cawthray&quot; [jcawth01_+_<a href=3D"h=
ttp://gmail.com" target=3D"_blank">gmail.com</a>]<br>
Hi<br>
<br>
I&#39;m trying to calculate the UV spectra of some transition metal complex=
es<br>
involving Cu2+, Fe3+ and Zn2+. I have successfully been able to calculate Z=
n2+<br>
complexes which show good agreement with experimental results. However I am=
<br>
not having much luck with Cu2+ or Fe3+. I understand I may need to change<b=
r>
basis sets (I have been using B3LYP/6-31+g(d,p) and am currently trying wit=
h<br>
LanL2Dz on the metal) but have read about using unrestricted B3LYP. Can<br>
someone possibly explain (in laymans terms) what the difference between<br>
restricted and unrestricted is so I can decide which to use?<br>
<br>
Thanks<br>
Jacquie<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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--14dae93996e995789d04b6276eb9--


From owner-chemistry@ccl.net Tue Jan 10 06:57:00 2012
From: "uddhavesh sonawane uddhaveshs__gmail.com" <owner-chemistry++server.ccl.net>
To: CCL
Subject: CCL:G: Oniom analysis and visualization
Message-Id: <-46131-120110065437-14377-Y2rcXl1SFYz+0EnSu9e9jw++server.ccl.net>
X-Original-From: uddhavesh sonawane <uddhaveshs[-]gmail.com>
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Date: Tue, 10 Jan 2012 17:24:20 +0530
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Sent to CCL by: uddhavesh sonawane [uddhaveshs**gmail.com]
Hi,
   We are running Oniom calculations for protein with metal complex
using gaussian 03. Please let us know good softwares for visualization
and analysis apart from Gaussview.

regards
Uddhav


From owner-chemistry@ccl.net Tue Jan 10 07:32:00 2012
From: "Johannes Poms poms]-[student.tugraz.at" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL:G: Clarification for restricted/unrestricted spin in TDDFT
Message-Id: <-46132-120110070011-28198-pGsd2pgpbaA3R05bgL1yXg]|[server.ccl.net>
X-Original-From: Johannes Poms <poms a student.tugraz.at>
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Date: Tue, 10 Jan 2012 12:59:47 +0100
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Sent to CCL by: Johannes Poms [poms:-:student.tugraz.at]
> Sent to CCL by: "jacqueline  cawthray" [jcawth01_+_gmail.com]
> Hi
>
> I'm trying to calculate the UV spectra of some transition metal complexes
> involving Cu2+, Fe3+ and Zn2+. I have successfully been able to calculate Zn2+
> complexes which show good agreement with experimental results. However I am
> not having much luck with Cu2+ or Fe3+. I understand I may need to change
> basis sets (I have been using B3LYP/6-31+g(d,p) and am currently trying with
> LanL2Dz on the metal) but have read about using unrestricted B3LYP. Can
> someone possibly explain (in laymans terms) what the difference between
> restricted and unrestricted is so I can decide which to use?

Count your electrons in the given structure. If it is even you may go 
along with RHF, if it is odd you can not use it. Fe=26,Cu=29,Zn=30! So 
your Zn2+ complex is even and probably closed shell.

But as most things are more complicated there are two ways to handle 
open shell molecules: UHF and Restricted Open-Shell HF. Unrestricted HF 
may give a wavefunction that is contaminated by higher exited states. 
This is important if you want a precise result. As an example consider a 
septet ground state, than Gaussian performs a decontamination

 >Annihilation of the first spin contaminant:
 >S**2 before annihilation    12.0001,   after    12.0000

Than the wavefunction is decontaminated, but no longer a single slater 
determinant. ROHF does not need this but the code implementation is not 
so easy. ROHF is the default in Molpro.

It would be nice if other members of this group make a comment on 
perhaps different energy values of ROHF/UHF and this implications to 
further unrestricted coupled cluster calculations of e.g. Van-der-Waals 
clusters.

The transition metall complexes may have also a RHF/UHF instability. So 
you should check your wavefunction if you are really on the groundstate. 
In Gaussian you can use stabel=opt
For further reading on stability analysis check out
http://www.cup.uni-muenchen.de/ch/compchem/energy/stability.html

best,
Johannes Poms


From owner-chemistry@ccl.net Tue Jan 10 09:07:00 2012
From: "DJUKIC Jean-Pierre djukic/a\unistra.fr" <owner-chemistry^^^server.ccl.net>
To: CCL
Subject: CCL: Clarification for restricted/unrestricted spin in TDDFT
Message-Id: <-46133-120110045636-28839-DwQaxMTwncMsBh9JRKJ74Q^^^server.ccl.net>
X-Original-From: DJUKIC Jean-Pierre <djukic{}unistra.fr>
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Sent to CCL by: DJUKIC Jean-Pierre [djukic]|[unistra.fr]
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By the way !

What are the prerequisites for a reliable spin unrestricted TD-DFT 
calculation (that is a physically acceptable one)   when S> 0 ?

In my experience this give nothing really reliable...but I might be wrong.

Cheers,

JPD


 From the back

Le 10/01/2012 08:26, Sathya Perumal sathya_-_theochem.kth.se a écrit :
> Hi,
>     Molecules with unpaired electrons can be treated with 
> un-restricted scf calculation(different spatial orbitals for alpha and 
> beta electrons), that gives wave function essentially not an 
> eigenfunction of spin-operator S$^2$. However, since there is no 
> forced constraint on molecular orbitals for paired electron 
> occupation, the energy obtained with Unrestricted procedure is less 
> than Restricted method.
>
>   E$_{Unrestricted energy}$ < E$_{restricted energy}
>
>
> Sathya
>
> --
> KTH
> On 9 January 2012 23:16, jacqueline cawthray jcawth01,,gmail.com 
> <http://gmail.com> <owner-chemistry{:}ccl.net 
> <mailto:owner-chemistry%7B:%7Dccl.net>> wrote:
>
>
>     Sent to CCL by: "jacqueline  cawthray" [jcawth01_+_gmail.com
>     <http://gmail.com>]
>     Hi
>
>     I'm trying to calculate the UV spectra of some transition metal
>     complexes
>     involving Cu2+, Fe3+ and Zn2+. I have successfully been able to
>     calculate Zn2+
>     complexes which show good agreement with experimental results.
>     However I am
>     not having much luck with Cu2+ or Fe3+. I understand I may need to
>     change
>     basis sets (I have been using B3LYP/6-31+g(d,p) and am currently
>     trying with
>     LanL2Dz on the metal) but have read about using unrestricted
>     B3LYP. Can
>     someone possibly explain (in laymans terms) what the difference
>     between
>     restricted and unrestricted is so I can decide which to use?
>
>     Thanks
>     Jacquie
>
>
>
>     -= This is automatically added to each message by the mailing
>     script =-
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>
>
>
>
>
>
>

-- 



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      http-equiv="Content-Type">
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  <body bgcolor="#FFFFFF" text="#000000">
    By the way !<br>
    <br>
    What are the prerequisites for a reliable spin unrestricted TD-DFT
    calculation (that is a physically acceptable one)&nbsp;&nbsp; when S&gt; 0 ?<br>
    <br>
    In my experience this give nothing really reliable...but I might be
    wrong.<br>
    <br>
    Cheers,<br>
    <br>
    JPD<br>
    <br>
    <br>
    From the back <br>
    <br>
    Le 10/01/2012 08:26, Sathya Perumal sathya_-_theochem.kth.se a
    &eacute;crit&nbsp;:
    <blockquote
cite="mid:-id%233q8-46130-120110022633-17393-iSS0aQW3rd4ar2zde82+7Q#,#server.ccl.net"
      type="cite">Hi,<br>
      &nbsp;&nbsp;&nbsp; Molecules with unpaired electrons can be treated with
      un-restricted scf calculation(different spatial orbitals for alpha
      and beta electrons), that gives wave function essentially not an
      eigenfunction of spin-operator S$^2$. However, since there is no
      forced constraint on molecular orbitals for paired electron
      occupation, the energy obtained with Unrestricted procedure is
      less than Restricted method.<br>
      <br>
      &nbsp; E$_{Unrestricted energy}$ &lt; E$_{restricted energy}<br>
      <br>
      <br>
      Sathya<br>
      <br>
      --<br>
      KTH<br>
      <div class="gmail_quote">On 9 January 2012 23:16, jacqueline
        cawthray jcawth01,,<a moz-do-not-send="true"
          href="http://gmail.com">gmail.com</a> <span dir="ltr">&lt;<a
            moz-do-not-send="true"
            href="mailto:owner-chemistry%7B:%7Dccl.net">owner-chemistry{:}ccl.net</a>&gt;</span>
        wrote:<br>
        <blockquote class="gmail_quote" style="margin:0 0 0
          .8ex;border-left:1px #ccc solid;padding-left:1ex"><br>
          Sent to CCL by: "jacqueline &nbsp;cawthray" [jcawth01_+_<a
            moz-do-not-send="true" href="http://gmail.com"
            target="_blank">gmail.com</a>]<br>
          Hi<br>
          <br>
          I'm trying to calculate the UV spectra of some transition
          metal complexes<br>
          involving Cu2+, Fe3+ and Zn2+. I have successfully been able
          to calculate Zn2+<br>
          complexes which show good agreement with experimental results.
          However I am<br>
          not having much luck with Cu2+ or Fe3+. I understand I may
          need to change<br>
          basis sets (I have been using B3LYP/6-31+g(d,p) and am
          currently trying with<br>
          LanL2Dz on the metal) but have read about using unrestricted
          B3LYP. Can<br>
          someone possibly explain (in laymans terms) what the
          difference between<br>
          restricted and unrestricted is so I can decide which to use?<br>
          <br>
          Thanks<br>
          Jacquie<br>
          <br>
          <br>
          <br<br<br=<br<br>
            <br>
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    <br>
    <pre class="moz-signature" cols="72">-- 

</pre>
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--------------020100090602000100000307--


From owner-chemistry@ccl.net Tue Jan 10 09:42:00 2012
From: "DJUKIC Jean-Pierre djukic^unistra.fr" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: Re Clarification for restricted/unrestricted spin in TDDFT
Message-Id: <-46134-120110050840-11051-oRX/Z90C31m27zPSkQ0Tgw*_*server.ccl.net>
X-Original-From: DJUKIC Jean-Pierre <djukic : unistra.fr>
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Sent to CCL by: DJUKIC Jean-Pierre [djukic||unistra.fr]

Dear listers,

By the way !

What are the prerequisites for a reliable spin unrestricted TD-DFT
calculation (that is a physically acceptable one) when S> 0 ?

In my experience this gives nothing really reliable...but I might be wrong.

Cheers,

JPD


From owner-chemistry@ccl.net Tue Jan 10 10:17:00 2012
From: "DJUKIC Jean-Pierre djukic]![unistra.fr" <owner-chemistry{:}server.ccl.net>
To: CCL
Subject: CCL: Re Clarification for restricted/unrestricted spin in TDDFT
Message-Id: <-46135-120110050012-30274-DwZQaq5Y+6ajVz7UfU567g{:}server.ccl.net>
X-Original-From: DJUKIC Jean-Pierre <djukic+/-unistra.fr>
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Sent to CCL by: DJUKIC Jean-Pierre [djukic:-:unistra.fr]
This is a multi-part message in MIME format.
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By the way !

What are the prerequisites for a reliable spin unrestricted TD-DFT 
calculation (that is a physically acceptable one)   when S> 0 ?

In my experience this give nothing really reliable...but I might be wrong.

Cheers,

JPD


--------------060209020406020508040201
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: 7bit

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    <br>
    <br>
    <meta content="text/html; charset=ISO-8859-1"
      http-equiv="Content-Type">
    By the way !<br>
    <br>
    What are the prerequisites for a reliable spin unrestricted TD-DFT
    calculation (that is a physically acceptable one)&nbsp;&nbsp; when S&gt; 0 ?<br>
    <br>
    In my experience this give nothing really reliable...but I might be
    wrong.<br>
    <br>
    Cheers,<br>
    <br>
    JPD<br>
    <br>
  </body>
</html>

--------------060209020406020508040201--


From owner-chemistry@ccl.net Tue Jan 10 10:52:00 2012
From: "Laurynas Riauba laurynas.riauba[#]chf.vu.lt" <owner-chemistry[-]server.ccl.net>
To: CCL
Subject: CCL:G: Entropy of symmetry term
Message-Id: <-46136-120110043704-27714-xSl1GVrk6CPe9aOl34LCPw[-]server.ccl.net>
X-Original-From: Laurynas Riauba <laurynas.riauba]|[chf.vu.lt>
Content-Type: multipart/alternative; boundary=047d7b111cc58ae74104b62941aa
Date: Tue, 10 Jan 2012 11:36:35 +0200
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Sent to CCL by: Laurynas Riauba [laurynas.riauba(_)chf.vu.lt]
--047d7b111cc58ae74104b62941aa
Content-Type: text/plain; charset=ISO-8859-1

Dear CCLers,

Maybe some of you know, does the thermochemistry output of Gaussian
include entropy of symmetry term?
Lets say, there are two conformers and they have C1 and C2 symmetry.
Formally, conformer with C2 symmetry has entropy of symmetry correction
term, which affects this conformer free energy. Gaussian documentation (and
thermochemistry white paper) does not include explicit information on this
issue and therefore the question arises - should I add it manually?

Thanks in advance for your help.
Laurynas Riauba

--047d7b111cc58ae74104b62941aa
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable

<div class=3D"gmail_quote">Dear CCLers,<div><br></div><div>Maybe some of yo=
u know, does the thermochemistry output of Gaussian include=A0entropy of sy=
mmetry term?</div><div>Lets say, there are two conformers and they have C1 =
and C2 symmetry. Formally, conformer with C2 symmetry has=A0entropy of symm=
etry correction term, which affects this conformer free energy. Gaussian do=
cumentation (and thermochemistry white paper) does not include explicit inf=
ormation on this issue and therefore the question=A0arises - should I add i=
t manually?</div>


<div><br></div><div><span>Thanks in advance for your help.</span><span clas=
s=3D"HOEnZb"><font color=3D"#888888">
</font></span></div><span class=3D"HOEnZb"><font color=3D"#888888"><div><sp=
an>Laurynas Riauba</span></div>
<div><br></div>
</font></span></div><br>

--047d7b111cc58ae74104b62941aa--


From owner-chemistry@ccl.net Tue Jan 10 11:27:00 2012
From: "Farhan Pasha pashafa:-:yahoo.co.in" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL:G: Oniom analysis and visualization
Message-Id: <-46137-120110090241-27132-BiJGotax6xcBSVJ6/MNUHg|a|server.ccl.net>
X-Original-From: Farhan Pasha <pashafa[#]yahoo.co.in>
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Date: Tue, 10 Jan 2012 19:32:28 +0530 (IST)
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Sent to CCL by: Farhan Pasha [pashafa]~[yahoo.co.in]
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Hi

In my experience Chem craft works fine

Correspondence Address
=0ADr. Syed Farhan Ahmad Pasha

--- On Tue, 10/1/12, uddhavesh sonawane uddhaveshs__gmail.com <owner-chemis=
try|,|ccl.net> wrote:

> From: uddhavesh sonawane uddhaveshs__gmail.com <owner-chemistry|,|ccl.net>
Subject: CCL:G: Oniom analysis and visualization
To: "Pasha, Frahan Ahmad " <pashafa|,|yahoo.co.in>
Date: Tuesday, 10 January, 2012, 5:24 PM


Sent to CCL by: uddhavesh sonawane [uddhaveshs**gmail.com]
Hi,
=A0=A0=A0We are running Oniom calculations for protein with metal complex
using gaussian 03. Please let us know good softwares for visualization
and analysis apart from Gaussview.

regards
Uddhav



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<table cellspacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D"=
top" style=3D"font: inherit;">Hi<br><br>In my experience Chem craft works f=
ine<br><br>Correspondence Address<br>=0ADr. Syed Farhan Ahmad Pasha<br><br>=
--- On <b>Tue, 10/1/12, uddhavesh sonawane uddhaveshs__gmail.com <i>&lt;own=
er-chemistry|,|ccl.net&gt;</i></b> wrote:<br><blockquote style=3D"border-left=
: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"><br>Fro=
m: uddhavesh sonawane uddhaveshs__gmail.com &lt;owner-chemistry|,|ccl.net&gt;=
<br>Subject: CCL:G: Oniom analysis and visualization<br>To: "Pasha, Frahan =
Ahmad " &lt;pashafa|,|yahoo.co.in&gt;<br>Date: Tuesday, 10 January, 2=
012, 5:24 PM<br><br><div class=3D"plainMail"><br>Sent to CCL by: uddhavesh =
sonawane [uddhaveshs**gmail.com]<br>Hi,<br>&nbsp;&nbsp;&nbsp;We are running=
 Oniom calculations for protein with metal complex<br>using gaussian 03. Pl=
ease let us know good softwares for visualization<br>and analysis apart fro=
m Gaussview.<br><br>regards<br>Uddhav<br><br><br><br>-=3D This is automatic=
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From owner-chemistry@ccl.net Tue Jan 10 13:11:00 2012
From: "Jacqueline Cawthray jcawth01[]gmail.com" <owner-chemistry%%server.ccl.net>
To: CCL
Subject: CCL: Clarification for restricted/unrestricted spin in TDDFT
Message-Id: <-46138-120110130924-28396-9brZLIYeOKrgQ240/U6YXQ%%server.ccl.net>
X-Original-From: Jacqueline Cawthray <jcawth01.%%.gmail.com>
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Sent to CCL by: Jacqueline Cawthray [jcawth01###gmail.com]
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Thanks, that's a little clearer now.

On Mon, Jan 9, 2012 at 11:26 PM, Sathya Perumal sathya_-_theochem.kth.se <
owner-chemistry__ccl.net> wrote:

> Hi,
>     Molecules with unpaired electrons can be treated with un-restricted
> scf calculation(different spatial orbitals for alpha and beta electrons),
> that gives wave function essentially not an eigenfunction of spin-operator
> S$^2$. However, since there is no forced constraint on molecular orbitals
> for paired electron occupation, the energy obtained with Unrestricted
> procedure is less than Restricted method.
>
>   E$_{Unrestricted energy}$ < E$_{restricted energy}
>
>
> Sathya
>
> --
> KTH
> On 9 January 2012 23:16, jacqueline cawthray jcawth01,,gmail.com <
> owner-chemistry{:}ccl.net> wrote:
>
>>
>> Sent to CCL by: "jacqueline  cawthray" [jcawth01_+_gmail.com]
>> Hi
>>
>> I'm trying to calculate the UV spectra of some transition metal complexes
>> involving Cu2+, Fe3+ and Zn2+. I have successfully been able to calculate
>> Zn2+
>> complexes which show good agreement with experimental results. However I
>> am
>> not having much luck with Cu2+ or Fe3+. I understand I may need to change
>> basis sets (I have been using B3LYP/6-31+g(d,p) and am currently trying
>> with
>> LanL2Dz on the metal) but have read about using unrestricted B3LYP. Can
>> someone possibly explain (in laymans terms) what the difference between
>> restricted and unrestricted is so I can decide which to use?
>>
>> Thanks
>> Jacquie**
>> E-mail to subscribers: CHEMISTRY{:}ccl.net or use:>>
>> E-mail to administrators: CHEMISTRY-REQUEST{:}ccl.net or use>> **>>
>>
>>
>


-- 
Jacqueline Cawthray, Ph.D.

Medicinal Inorganic Chemistry Group
Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, BC, V6T 1Z1
Ph: 604-822-8632
Email: jcawth01__chem.ubc.ca

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Thanks, that&#39;s a little clearer now.<br><br><div class=3D"gmail_quote">=
On Mon, Jan 9, 2012 at 11:26 PM, Sathya Perumal <a href=3D"http://sathya_-_=
theochem.kth.se">sathya_-_theochem.kth.se</a> <span dir=3D"ltr">&lt;<a href=
=3D"mailto:owner-chemistry__ccl.net">owner-chemistry__ccl.net</a>&gt;</span> =
wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">Hi,<br>=A0=A0=A0 Molecules with unpaired ele=
ctrons can be treated with un-restricted scf calculation(different spatial =
orbitals for alpha and beta electrons), that gives wave function essentiall=
y not an eigenfunction of spin-operator S$^2$. However, since there is no f=
orced constraint on molecular orbitals for paired electron occupation, the =
energy obtained with Unrestricted procedure is less than Restricted method.=
<br>


<br>=A0 E$_{Unrestricted energy}$ &lt; E$_{restricted energy}<br><br><br>Sa=
thya<br><br>--<br>KTH<br><div class=3D"gmail_quote">On 9 January 2012 23:16=
, jacqueline cawthray jcawth01,,<a href=3D"http://gmail.com" target=3D"_bla=
nk">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry%7=
B%3A%7Dccl.net" target=3D"_blank">owner-chemistry{:}ccl.net</a>&gt;</span> =
wrote:<br>


<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex"><br>
Sent to CCL by: &quot;jacqueline =A0cawthray&quot; [jcawth01_+_<a href=3D"h=
ttp://gmail.com" target=3D"_blank">gmail.com</a>]<br>
Hi<br>
<br>
I&#39;m trying to calculate the UV spectra of some transition metal complex=
es<br>
involving Cu2+, Fe3+ and Zn2+. I have successfully been able to calculate Z=
n2+<br>
complexes which show good agreement with experimental results. However I am=
<br>
not having much luck with Cu2+ or Fe3+. I understand I may need to change<b=
r>
basis sets (I have been using B3LYP/6-31+g(d,p) and am currently trying wit=
h<br>
LanL2Dz on the metal) but have read about using unrestricted B3LYP. Can<br>
someone possibly explain (in laymans terms) what the difference between<br>
restricted and unrestricted is so I can decide which to use?<br>
<br>
Thanks<br>
Jacquie<br>
<br>
<br>
<br>
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<br>
</blockquote></div><br>
</blockquote></div><br><br clear=3D"all"><div><br></div>-- <br><font size=
=3D"1">Jacqueline Cawthray, Ph.D.<br><br>Medicinal Inorganic Chemistry Grou=
p<br>Department of Chemistry<br>University of British Columbia<br>2036 Main=
 Mall<br>
Vancouver, BC, V6T 1Z1<br>Ph: 604-822-8632<br>Email: <a href=3D"mailto:jcaw=
th01__chem.ubc.ca" target=3D"_blank">jcawth01__chem.ubc.ca</a></font><br><br>=
<br>

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From owner-chemistry@ccl.net Tue Jan 10 14:05:00 2012
From: "manohar sehgal manoharsehgal(!)hotmail.com" <owner-chemistry*_*server.ccl.net>
To: CCL
Subject: CCL: A request attached
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Pls. find attached a request.
Rgds



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