From owner-chemistry@ccl.net Tue Apr 23 07:18:00 2013
From: "bonoit bonoit bonoit_10-,-yahoo.fr" <owner-chemistry|a|server.ccl.net>
To: CCL
Subject: CCL: Spin contamination
Message-Id: <-48590-130423071639-18662-UEV7XlG0nNEERBhDeWTEiQ|a|server.ccl.net>
X-Original-From: "bonoit bonoit" <bonoit_10[]yahoo.fr>
Date: Tue, 23 Apr 2013 07:16:38 -0400
Sent to CCL by: "bonoit bonoit" [bonoit_10(~)yahoo.fr]
Dear CCLers,
I've an inquiry about spin contamination (UHF method for example) when working on open shell molecules. In books, they said that the origin of this phenomenun is the next high spin state which is mixed with the desired one.
Could someone tell me the explanation of that and where it is originated from, please?
With the best wishes
Bonoit
From owner-chemistry@ccl.net Tue Apr 23 08:39:00 2013
From: "Georg Lefkidis lefkidis-.-physik.uni-kl.de" <owner-chemistry * server.ccl.net>
To: CCL
Subject: CCL: Spin contamination
Message-Id: <-48591-130423083740-12912-0z2cWblRgW9YatZV2gO1pA * server.ccl.net>
X-Original-From: "Georg Lefkidis" <lefkidis__physik.uni-kl.de>
Content-Language: de
Content-Transfer-Encoding: 8bit
Content-Type: text/plain;
charset="iso-8859-1"
Date: Tue, 23 Apr 2013 14:37:28 +0200
MIME-Version: 1.0
Sent to CCL by: "Georg Lefkidis" [lefkidis%a%physik.uni-kl.de]
Dear Bonoit,
only restricted HF calculations can be pure spins (that is eigenstates of
the spin operator) because per construction that can only happen if the
molecular orbitals for the alpha and beta electrons are identical (can but
must not necessarily). Since this prerequisite is not met by UHF there is
spin contamination. This contamination is typically admixtures from higher
rather than lower multiplicities. The reason for this is that if the
orbitals are not identical, then if you project the one set onto the other
(say the beta orbitals onto the alpha ones) you get different occupancies
(in fact partial occupations) which practically describe more unpaired
electrons than your intention. Hence you end up with higher multiplicity.
Mind though, that for high multiplicities you can get contamination from
lower multiplicities as well. However the overall spin expectation value is
in reality always higher (at least I've never seen something else), since
very high multiplicities means many more alpha than beta electrons, which,
in turn, leads to stronger deviations of the two orbital sets.
So in summary I'd say, spin contamination means no pure spin eigenstates
anymore. Projection to pure spin states gives a admixtures from series of
different pure spins, and the expectation value of the spin (not eigenvalue)
ends up being higher due to orthogonality issues between the two orbital
sets.
Best regards
George
-----Urspr�ngliche Nachricht-----
Von: owner-chemistry+lefkidis==physik.uni-kl.de * ccl.net
[mailto:owner-chemistry+lefkidis==physik.uni-kl.de * ccl.net] Im Auftrag von
bonoit bonoit bonoit_10-,-yahoo.fr
Gesendet: Dienstag, 23. April 2013 13:17
An: Lefkidis, Georg
Betreff: CCL: Spin contamination
Sent to CCL by: "bonoit bonoit" [bonoit_10(~)yahoo.fr] Dear CCLers,
I've an inquiry about spin contamination (UHF method for example) when
working on open shell molecules. In books, they said that the origin of this
phenomenun is the next high spin state which is mixed with the desired one.
Could someone tell me the explanation of that and where it is originated
> from, please?
With the best wishes
Bonoithttp://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 Tue Apr 23 09:20:00 2013
From: "Christopher Cramer cramer:-:umn.edu" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: Spin contamination
Message-Id: <-48592-130423085119-18196-giX5Lua7hbwF+i/9DZMjYQ##server.ccl.net>
X-Original-From: Christopher Cramer <cramer===umn.edu>
Content-Transfer-Encoding: 8bit
Content-Type: text/plain; charset=us-ascii
Date: Tue, 23 Apr 2013 07:51:09 -0500
Mime-Version: 1.0 (Apple Message framework v1085)
Sent to CCL by: Christopher Cramer [cramer]^[umn.edu]
Bonoit,
For a particularly succinct picture of why spin contamination enters as a consequence of dynamical correlation, see slide numbered 13 of
http://pollux.chem.umn.edu/8021/Lectures/OpenShell_8.pdf
for which Thomas Bally of the University of Fribourg deserves credit (by the way, haters, that's not Comic Sans, honest!)
You can also watch a video narrating the relevant slides, grouped as IV.vii, at
http://pollux.chem.umn.edu/8021/Lectures/
Best,
Chris
On Apr 23, 2013, at 6:16 AM, bonoit bonoit bonoit_10-,-yahoo.fr wrote:
>
> Sent to CCL by: "bonoit bonoit" [bonoit_10(~)yahoo.fr]
> Dear CCLers,
>
> I've an inquiry about spin contamination (UHF method for example) when working on open shell molecules. In books, they said that the origin of this phenomenun is the next high spin state which is mixed with the desired one.
> Could someone tell me the explanation of that and where it is originated from, please?
>
> With the best wishes
>
> Bonoit>
>
--
Christopher J. Cramer
Elmore H. Northey Professor
University of Minnesota
Department of Chemistry
207 Pleasant St. SE
Minneapolis, MN 55455-0431
Phone: (612) 624-0859 || FAX: (612) 626-7541
--------------------------
Faculty Liaison for eLearning Initiatives
Office of the Senior Vice President for Academic Affairs and Provost
236 Morrill Hall
Phone: (612) 626-1215
--------------------------
Mobile: (952) 297-2575
Email: cramer|,|umn.edu
Twitter: |,|ChemProfCramer
Website: http://pollux.chem.umn.edu
From owner-chemistry@ccl.net Tue Apr 23 18:11:00 2013
From: "Adel El-Azhary azhary=-=KSU.EDU.SA" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL: AMD vs for computing
Message-Id: <-48593-130422040717-15409-dI/TWcPS7EK556KuJCIj9w]_[server.ccl.net>
X-Original-From: Adel El-Azhary <azhary:+:KSU.EDU.SA>
Content-Language: en-US
Content-Type: multipart/alternative;
boundary="_000_285418da94e1430cb52a257be0b5e37bEXMBX02KSULOCAL_"
Date: Mon, 22 Apr 2013 08:07:04 +0000
MIME-Version: 1.0
Sent to CCL by: Adel El-Azhary [azhary###KSU.EDU.SA]
--_000_285418da94e1430cb52a257be0b5e37bEXMBX02KSULOCAL_
Content-Type: text/plain; charset="us-ascii"
Content-Transfer-Encoding: quoted-printable
Deat John,
Please notice that the AMD processor is cheaper. You also talk about proces=
sors. But how many cores each processor has. Usually the AMD processor have=
more cores. Also notice that the Intel processor has two nodes and the AMD=
processor is only one node. But my experience is that this two nodes for t=
he Intel processor for each core does not work. I mean you have to consider=
the Intel processor as if it is only one node per core. I hope this helps.
Best regards,
Adel El-Azhary
________________________________
> From: owner-chemistry+azhary=3D=3Dksu.edu.sa[#]ccl.net on behalf of John McKe=
lvey jmmckel:-:gmail.com
Sent: Monday, April 22, 2013 2:32 AM
To: Adel El-Azhary
Subject: CCL: AMD vs for computing
Folks,
The AMD 8 proc 8350 and the Intel 3770 4 proc have the about the same para=
llel PASSMARK values (Intel less than 10% faster).
Thoughts about choosing the AMD over the Intel, ignoring the diifference in=
PASSMARK scores?
John
--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel.:.gmail.com<mailto:jmmckel.:.gmail.com>
________________________________
Disclaimer:
This communication is intended for the above named person and is confidenti=
al and / or legally privileged. Any opinion(s) expressed in this communicat=
ion are not necessarily those of KSU (King Saud University). If it has come=
to you in error you must take no action based upon it, nor must you print =
it, copy it, forward it, or show it to anyone. Please delete and destroy th=
e e-mail and any attachments and inform the sender immediately. Thank you.
KSU is not responsible for the political, religious, racial or partisan opi=
nion in any correspondence conducted by its domain users. Therefore, any su=
ch opinion expressed, whether explicitly or implicitly, in any said corresp=
ondence is not to be interpreted as that of KSU.
KSU may monitor all incoming and outgoing e-mails in line with KSU business=
practice. Although KSU has taken steps to ensure that e-mails and attachme=
nts are free from any virus, we advise that, in keeping with best business =
practice, the recipient must ensure they are actually virus free.
--_000_285418da94e1430cb52a257be0b5e37bEXMBX02KSULOCAL_
Content-Type: text/html; charset="us-ascii"
Content-Transfer-Encoding: quoted-printable
<html tabindex=3D"-1" style=3D"scrollbar-base-color:rgb(250,250,250); scrol=
lbar-face-color:rgb(205,212,212); scrollbar-3dlight-color:rgb(250,250,250);=
scrollbar-shadow-color:rgb(250,250,250); scrollbar-highlight-color:rgb(250=
,250,250); scrollbar-darkshadow-color:rgb(250,250,250); scrollbar-arrow-col=
or:rgb(250,250,250)">
<head>
<meta http-equiv=3D"Content-Type" content=3D"text/html; charset=3Dus-ascii"=
>
<style id=3D"owaParaStyle" style=3D"">
<!--
p
{margin-top:0;
margin-bottom:0}
-->
</style>
</head>
<body dir=3D"ltr" tabindex=3D"114" style=3D"">
<div name=3D"divtagdefaultwrapper" id=3D"divtagdefaultwrapper" style=3D"fon=
t-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:#000000;=
margin:0">
<p class=3D"owaPara">Deat John,</p>
<p class=3D"owaPara"> </p>
<p class=3D"owaPara"><font face=3D"Times New Roman"></font></p>
<p class=3D"owaPara"><span style=3D"color:black; font-family:"Calibri&=
quot;,"sans-serif"">Please notice that the AMD processor is cheap=
er. You also talk about processors. But how many cores each processor has. =
Usually the AMD processor have more cores. Also notice that
the Intel processor has two nodes and the AMD processor is only one node. =
But my experience is that this two nodes for the Intel processor for each c=
ore does not work. I mean you have to consider the Intel processor as if it=
is only one node per core. I hope
this helps. </span></p>
<p class=3D"owaPara"><font face=3D"Times New Roman"></font></p>
<p class=3D"owaPara"><font face=3D"Times New Roman">Best regards,</font></p=
>
<p class=3D"owaPara"><font face=3D"Times New Roman"></font> </p>
<p class=3D"owaPara"><font face=3D"Times New Roman">Adel El-Azhary</font></=
p>
<p class=3D"owaP"></p>
<div style=3D"color:rgb(40,40,40)">
<hr tabindex=3D"-1" style=3D"width:98%; display:inline-block">
<div dir=3D"ltr" id=3D"divRplyFwdMsg"><font color=3D"#000000" face=3D"Calib=
ri, sans-serif" style=3D"font-size:11pt"><b>From:</b> owner-chemistry+a=
zhary=3D=3Dksu.edu.sa[#]ccl.net on behalf of John McKelvey jmmckel:-:gmail.co=
m<br>
<b>Sent:</b> Monday, April 22, 2013 2:32 AM<br>
<b>To:</b> Adel El-Azhary<br>
<b>Subject:</b> CCL: AMD vs for computing</font>
<div> </div>
</div>
<div>
<div dir=3D"ltr">
<div>
<div>
<div>Folks,<br>
<br>
</div>
The AMD 8 proc 8350 and the Intel 3770 4 proc have the about the same=
parallel PASSMARK values (Intel less than 10% faster).
<br>
<br>
</div>
Thoughts about choosing the AMD over the Intel, ignoring the diifference in=
PASSMARK scores?<br>
<br>
</div>
John<br clear=3D"all">
<div>
<div>
<div>
<div><br>
-- <br>
John McKelvey<br>
10819 Middleford Pl<br>
Ft Wayne, IN 46818<br>
260-489-2160<br>
<a href=3D"mailto:jmmckel.:.gmail.com">jmmckel.:.gmail.com</a> </div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<hr>
<font face=3D"Arial" color=3D"Gray" size=3D"1"><br>
Disclaimer:<br>
This communication is intended for the above named person and is confidenti=
al and / or legally privileged. Any opinion(s) expressed in this communicat=
ion are not necessarily those of KSU (King Saud University). If it has come=
to you in error you must take no
action based upon it, nor must you print it, copy it, forward it, or show =
it to anyone. Please delete and destroy the e-mail and any attachments and =
inform the sender immediately. Thank you.<br>
KSU is not responsible for the political, religious, racial or partisan opi=
nion in any correspondence conducted by its domain users. Therefore, any su=
ch opinion expressed, whether explicitly or implicitly, in any said corresp=
ondence is not to be interpreted
as that of KSU.<br>
KSU may monitor all incoming and outgoing e-mails in line with KSU business=
practice. Although KSU has taken steps to ensure that e-mails and attachme=
nts are free from any virus, we advise that, in keeping with best business =
practice, the recipient must ensure
they are actually virus free.<br>
</font>
</body>
</html>
--_000_285418da94e1430cb52a257be0b5e37bEXMBX02KSULOCAL_--
From owner-chemistry@ccl.net Tue Apr 23 22:18:01 2013
From: "John McKelvey jmmckel .. gmail.com" <owner-chemistry,+,server.ccl.net>
To: CCL
Subject: CCL: AMD vs for computing
Message-Id: <-48594-130423205232-3808-rTEd6iMaa+auc+9fsk6PFw,+,server.ccl.net>
X-Original-From: John McKelvey <jmmckel**gmail.com>
Content-Type: multipart/alternative; boundary=089e0122e8dc26c43504db10b786
Date: Tue, 23 Apr 2013 20:52:25 -0400
MIME-Version: 1.0
Sent to CCL by: John McKelvey [jmmckel||gmail.com]
--089e0122e8dc26c43504db10b786
Content-Type: text/plain; charset=ISO-8859-1
Adel,
I agree with your analysis... The extra ones have to borrow from the main
4. I think that the I7 is decent for a server in a business where
transactions are short.
I'm looking for a reliable source for a mobo setup for an AMD setup.
John
On Mon, Apr 22, 2013 at 4:07 AM, Adel El-Azhary azhary=-=KSU.EDU.SA <
owner-chemistry%%ccl.net> wrote:
> Deat John,
>
>
>
> Please notice that the AMD processor is cheaper. You also talk about
> processors. But how many cores each processor has. Usually the AMD
> processor have more cores. Also notice that the Intel processor has two
> nodes and the AMD processor is only one node. But my experience is that
> this two nodes for the Intel processor for each core does not work. I mean
> you have to consider the Intel processor as if it is only one node per
> core. I hope this helps.
>
> Best regards,
>
>
>
> Adel El-Azhary
>
> ------------------------------
> *From:* owner-chemistry+azhary==ksu.edu.sa---ccl.net on behalf of John
> McKelvey jmmckel:-:gmail.com
> *Sent:* Monday, April 22, 2013 2:32 AM
> *To:* Adel El-Azhary
> *Subject:* CCL: AMD vs for computing
>
> Folks,
>
> The AMD 8 proc 8350 and the Intel 3770 4 proc have the about the same
> parallel PASSMARK values (Intel less than 10% faster).
>
> Thoughts about choosing the AMD over the Intel, ignoring the diifference
> in PASSMARK scores?
>
> John
>
> --
> John McKelvey
> 10819 Middleford Pl
> Ft Wayne, IN 46818
> 260-489-2160
> jmmckel.:.gmail.com
>
> ------------------------------
>
> Disclaimer:
> This communication is intended for the above named person and is
> confidential and / or legally privileged. Any opinion(s) expressed in this
> communication are not necessarily those of KSU (King Saud University). If
> it has come to you in error you must take no action based upon it, nor must
> you print it, copy it, forward it, or show it to anyone. Please delete and
> destroy the e-mail and any attachments and inform the sender immediately.
> Thank you.
> KSU is not responsible for the political, religious, racial or partisan
> opinion in any correspondence conducted by its domain users. Therefore, any
> such opinion expressed, whether explicitly or implicitly, in any said
> correspondence is not to be interpreted as that of KSU.
> KSU may monitor all incoming and outgoing e-mails in line with KSU
> business practice. Although KSU has taken steps to ensure that e-mails and
> attachments are free from any virus, we advise that, in keeping with best
> business practice, the recipient must ensure they are actually virus free.
>
--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel%%gmail.com
--089e0122e8dc26c43504db10b786
Content-Type: text/html; charset=ISO-8859-1
Content-Transfer-Encoding: quoted-printable
<div dir=3D"ltr"><div><div><div>Adel,<br><br></div>I agree with your analys=
is...=A0 The extra ones have to borrow from the main 4.=A0 I think that the=
I7 is decent for a server in=A0 a business where transactions are short.<b=
r><br>
</div>I'm looking for a reliable source for a mobo setup for an AMD set=
up.<br><br></div>John<br></div><div class=3D"gmail_extra"><br><br><div clas=
s=3D"gmail_quote">On Mon, Apr 22, 2013 at 4:07 AM, Adel El-Azhary azhary=3D=
-=3D<a href=3D"http://KSU.EDU.SA">KSU.EDU.SA</a> <span dir=3D"ltr"><<a h=
ref=3D"mailto:owner-chemistry%%ccl.net" target=3D"_blank">owner-chemistry%%cc=
l.net</a>></span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1p=
x #ccc solid;padding-left:1ex">
<div dir=3D"ltr">
<div name=3D"divtagdefaultwrapper" style=3D"font-size:12pt;margin:0;font-fa=
mily:Calibri,Arial,Helvetica,sans-serif">
<p>Deat John,</p>
<p>=A0</p>
<p><font face=3D"Times New Roman"></font></p>
<p><span style=3D"font-family:"Calibri","sans-serif"">P=
lease notice that the AMD processor is cheaper. You also talk about process=
ors. But how many cores each processor has. Usually the AMD processor have =
more cores. Also notice that
the Intel processor has two nodes and the AMD processor is only one node. =
But my experience is that this two nodes for the Intel processor for each c=
ore does not work. I mean you have to consider the Intel processor as if it=
is only one node per core. I hope
this helps. </span></p>
<p><font face=3D"Times New Roman"></font></p>
<p><font face=3D"Times New Roman">Best regards,</font></p>
<p><font face=3D"Times New Roman"></font>=A0</p>
<p><font face=3D"Times New Roman">Adel El-Azhary</font></p>
<p></p>
<div style=3D"color:rgb(40,40,40)">
<hr style=3D"width:98%;display:inline-block">
<div dir=3D"ltr"><font style=3D"font-size:11pt" color=3D"#000000" face=3D"C=
alibri, sans-serif"><b>From:</b> owner-chemistry+azhary=3D=3D<a href=3D"htt=
p://ksu.edu.sa---ccl.net" target=3D"_blank">ksu.edu.sa---ccl.net</a> on beh=
alf of John McKelvey jmmckel:-:<a href=3D"http://gmail.com" target=3D"_blan=
k">gmail.com</a><br>
<b>Sent:</b> Monday, April 22, 2013 2:32 AM<br>
<b>To:</b> Adel El-Azhary<br>
<b>Subject:</b> CCL: AMD vs for computing</font>
<div>=A0</div>
</div>
<div>
<div dir=3D"ltr">
<div>
<div>
<div>Folks,<br>
<br>
</div>
The AMD 8 proc 8350=A0 and the Intel 3770 4 proc have the about the same pa=
rallel PASSMARK values (Intel less than 10% faster).=A0
<br>
<br>
</div>
Thoughts about choosing the AMD over the Intel, ignoring the diifference in=
PASSMARK scores?<br>
<br>
</div>
John<br clear=3D"all">
<div>
<div>
<div>
<div><br>
-- <br>
John McKelvey<br>
10819 Middleford Pl<br>
Ft Wayne, IN 46818<br>
<a href=3D"tel:260-489-2160" value=3D"+12604892160" target=3D"_blank">260-4=
89-2160</a><br>
<a href=3D"mailto:jmmckel.:.gmail.com" target=3D"_blank">jmmckel.:.gmail.co=
m</a> </div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
<br>
<hr>
<font color=3D"Gray" face=3D"Arial" size=3D"1"><br>
Disclaimer:<br>
This communication is intended for the above named person and is confidenti=
al and / or legally privileged. Any opinion(s) expressed in this communicat=
ion are not necessarily those of KSU (King Saud University). If it has come=
to you in error you must take no
action based upon it, nor must you print it, copy it, forward it, or show =
it to anyone. Please delete and destroy the e-mail and any attachments and =
inform the sender immediately. Thank you.<br>
KSU is not responsible for the political, religious, racial or partisan opi=
nion in any correspondence conducted by its domain users. Therefore, any su=
ch opinion expressed, whether explicitly or implicitly, in any said corresp=
ondence is not to be interpreted
as that of KSU.<br>
KSU may monitor all incoming and outgoing e-mails in line with KSU business=
practice. Although KSU has taken steps to ensure that e-mails and attachme=
nts are free from any virus, we advise that, in keeping with best business =
practice, the recipient must ensure
they are actually virus free.<br>
</font>
</div>
</blockquote></div><br><br clear=3D"all"><br>-- <br>John McKelvey<br>10819 =
Middleford Pl<br>Ft Wayne, IN 46818<br>260-489-2160<br><a href=3D"mailto:jm=
mckel%%gmail.com">jmmckel%%gmail.com</a>
</div>
--089e0122e8dc26c43504db10b786--