From owner-chemistry@ccl.net Thu Jul 16 07:16:00 2009
From: "Jean-Christophe Poully poully!A!galilee.univ-paris13.fr" <owner-chemistry ~~ server.ccl.net>
To: CCL
Subject: CCL:G: Error 502 in G03
Message-Id: <-39790-090716062648-8213-x993cI0q6ynu9BmTbzCDEg ~~ server.ccl.net>
X-Original-From: Jean-Christophe Poully <poully _ galilee.univ-paris13.fr>
Content-Transfer-Encoding: quoted-printable
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Date: Thu, 16 Jul 2009 11:47:06 +0200
Mime-Version: 1.0
Sent to CCL by: Jean-Christophe Poully [poully_+_galilee.univ-paris13.fr]
Dear Sarah,
You are facing a memory problem, try rising the=20
available RAM by typing "%mem=3DXGB" replacing "X"=20
by the maximum RAM your computer can afford.
Hope it will work!
JC
At 20:44 15/07/2009, you wrote:
>Sent to CCL by: "Sarah MOHAMED" [mohamedsarah78 a yahoo.fr]
>Dear CCL subscribers,
>
>I have to calculate "the energy" with gaussian=20
>03 of a dimer in water as solvent with PCM=20
>model: please which commandes are used in the=20
>end of the input file to create a cavity=20
>(Rmin=3D0.5 and OFac=3D0.8?), or (RADII=3DPAULING, ALPHA=3D1.2,
>TABS =3D298.158, TSNUM=3D70 and TSARE=3D0.4) or (RADII=3DPAULING).
>
>With the last commande and the route section below:
>
># b3lyp/6-31g(d)=20
>scf=3D(xqc,tight,maxcycle=3D512,vshift=3D100) nosymm=20
>guess=3Dalter scrf=3D(iefpcm,solvent=3Dwater,read) geom=3Dconnectivity
>
>calculations end with the below error:
>
>Using the following non-standard input for PCM:
> RADII=3DPAULING
> --- end of non-standard input.
>=20
>---------------------------------------------------------------------------=
---
> Polarizable Continuum Model (PCM)
> =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D
> Model : PCM.
> Atomic radii : Pauling.
> Polarization charges : Total charges.
> Charge compensation : None.
> Solution method : Matrix inversion.
> Cavity : GePol (RMin=3D0.200 OFac=3D0.890).
> Default sphere list used, NSphG=3D 48.
> Tesserae with average area of 0.200 Ang**2.
> Solvent : Water, Eps=3D 78.390000.
>=20
>---------------------------------------------------------------------------=
---
> One-electron integrals computed using PRISM.
> NBasis=3D 494 RedAO=3D T NBF=3D 494
> NBsUse=3D 494 1.00D-06 NBFU=3D 494
> Harris functional with IExCor=3D 402 diagonalized for initial guess.
> ExpMin=3D 1.17D-01 ExpMax=3D 2.19D+04 ExpMxC=3D=20
> 3.30D+03 IAcc=3D1 IRadAn=3D 1 AccDes=3D 1.00D-06
> HarFok: IExCor=3D 402 AccDes=3D 1.00D-06 IRadAn=3D 1 IDoV=3D1
> ScaDFX=3D 1.000000 1.000000 1.000000 1.000000
> No Alpha orbitals switched.
> Requested convergence on RMS density matrix=3D1.00D-08 within 128 cycles.
> Requested convergence on MAX density matrix=3D1.00D-06.
> Requested convergence on energy=3D1.00D-06.
> Virtual orbitals will be shifted by 0.100 hartree.
> No special actions if energy rises.
> PCMQM-DMIVC allocation failure: iend,mxcore=3D 31443780 7429158
> Error termination via Lnk1e in C:\G03W\l502.exe at Wed Jul 15 18:58:45=
2009.
> Job cpu time: 0 days 0 hours 7 minutes 57.0 seconds.
> File lengths (MBytes): RWF=3D 871=20
> Int=3D 0 D2E=3D 0 Chk=3D 1 Scr=3D 1
>
>Please can anyone tell me why this error is=20
>occuring and how i might resolve this problem.
>
>Thank you very much for your help and for any input file.
>
>
>
>-=3D This is automatically added to each message by the mailing script =3D-Jean-Christophe Poully
Doctorant dans l'=E9quipe AMIBES
Laboratoire de Physique des Lasers
Institut Galil=E9e
99, avenue JB Cl=E9ment
93430 VILLETANEUSE
Bureau B002
0149403853=20
From owner-chemistry@ccl.net Thu Jul 16 08:19:00 2009
From: "Serdar Badoglu sbadoglu() gazi.edu.tr" <owner-chemistry]|[server.ccl.net>
To: CCL
Subject: CCL:G: predicting NMR shiftings
Message-Id: <-39791-090716081651-26610-1dQQruvhX9oH8YpCgNXf7Q]|[server.ccl.net>
X-Original-From: "Serdar Badoglu" <sbadoglu . gazi.edu.tr>
Date: Thu, 16 Jul 2009 08:16:47 -0400
Sent to CCL by: "Serdar Badoglu" [sbadoglu{:}gazi.edu.tr]
Hi, all. I'm trying to learn how to predict NMR shiftings using Gaussian 03. As a start I worked on the example from Foresman & Frisch's book pg 21. My calculated isotropic value for methane is OK, but I have some trouble on obtaining an acceptable value for TMS. I'm suspicious about my own optimization of TMS (gives an NMR shielding tensor between 199-200, which means there are no reasonable shiftings at all, but the book refers to a shifting of -3.9 ppm and the experimental value was -7.0 ppm), and I don't have the example files indicated in the book. So, if anyone can send me a properly optimized TMS (and any other common reference substances) output I'd be grateful. Thank you.
From owner-chemistry@ccl.net Thu Jul 16 13:13:01 2009
From: "Cyril Bauvais cyril.bauvais .. gmail.com" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL:G: predicting NMR shiftings
Message-Id: <-39792-090716111248-23677-vL31YAvN8dGXH07XH4ohFg]_[server.ccl.net>
X-Original-From: Cyril Bauvais <cyril.bauvais+/-gmail.com>
Content-Type: multipart/alternative; boundary=001636c5a484c974df046ed3b050
Date: Thu, 16 Jul 2009 16:43:09 +0200
MIME-Version: 1.0
Sent to CCL by: Cyril Bauvais [cyril.bauvais]_[gmail.com]
--001636c5a484c974df046ed3b050
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Dear Serdar,
I don't have a optimized file of TMS for you but notice that NMR shieldeing
calculations are very sensitive to the structure you use for shielding
calculation. So, be careful with the method you are using for structure
calculation (and conformational search, if it should be )
Regards,
CB
On Thu, Jul 16, 2009 at 2:16 PM, Serdar Badoglu sbadoglu() gazi.edu.tr <
owner-chemistry#,#ccl.net> wrote:
>
> Sent to CCL by: "Serdar Badoglu" [sbadoglu{:}gazi.edu.tr]
> Hi, all. I'm trying to learn how to predict NMR shiftings using Gaussian
> 03. As a start I worked on the example from Foresman & Frisch's book pg 21.
> My calculated isotropic value for methane is OK, but I have some trouble on
> obtaining an acceptable value for TMS. I'm suspicious about my own
> optimization of TMS (gives an NMR shielding tensor between 199-200, which
> means there are no reasonable shiftings at all, but the book refers to a
> shifting of -3.9 ppm and the experimental value was -7.0 ppm), and I don't
> have the example files indicated in the book. So, if anyone can send me a
> properly optimized TMS (and any other common reference substances) output
> I'd be grateful. Thank you.>
>
>
--
Cyril Bauvais
--001636c5a484c974df046ed3b050
Content-Type: text/html; charset=ISO-8859-1
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Dear Serdar,<br><br>I don't have a optimized file of TMS for you but no=
tice that NMR shieldeing calculations are very sensitive to the structure y=
ou use for shielding calculation. So, be careful with the method you are us=
ing for structure calculation (and conformational search, if it should be )=
<br>
<br>Regards,<br><br>CB<br><br><div class=3D"gmail_quote">On Thu, Jul 16, 20=
09 at 2:16 PM, Serdar Badoglu sbadoglu() <a href=3D"http://gazi.edu.tr">gaz=
i.edu.tr</a> <span dir=3D"ltr"><<a href=3D"mailto:owner-chemistry#,#ccl.ne=
t">owner-chemistry#,#ccl.net</a>></span> wrote:<br>
<blockquote class=3D"gmail_quote" style=3D"border-left: 1px solid rgb(204, =
204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
Sent to CCL by: "Serdar =A0Badoglu" [sbadoglu{:}<a href=3D"http:/=
/gazi.edu.tr" target=3D"_blank">gazi.edu.tr</a>]<br>
Hi, all. I'm trying to learn how to predict NMR shiftings using Gaussia=
n 03. As a start I worked on the example from Foresman & Frisch's b=
ook pg 21. My calculated isotropic value for methane is OK, but I have some=
trouble on obtaining an acceptable value for TMS. I'm suspicious about=
my own optimization of TMS (gives an NMR shielding tensor between 199-200,=
which means there are no reasonable shiftings at all, but the book refers =
to a shifting of -3.9 ppm and the experimental value was -7.0 ppm), and I d=
on't have the example files indicated in the book. So, if anyone can se=
nd me a properly optimized TMS (and any other common reference substances) =
output I'd be grateful. Thank you.<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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</blockquote></div><br><br clear=3D"all"><br>-- <br>Cyril Bauvais<br>
--001636c5a484c974df046ed3b050--
From owner-chemistry@ccl.net Thu Jul 16 13:48:01 2009
From: "srikanth Pedireddy srikanth.pedireddy..yahoo.in" <owner-chemistry]_[server.ccl.net>
To: CCL
Subject: CCL: force fields for torsion rotations
Message-Id: <-39793-090715133841-28586-rH6Mvcxb9vDNqqjUZsLyGg]_[server.ccl.net>
X-Original-From: srikanth Pedireddy <srikanth.pedireddy-$-yahoo.in>
Content-Type: multipart/alternative; boundary="0-1988117722-1247676212=:99699"
Date: Wed, 15 Jul 2009 22:13:32 +0530 (IST)
MIME-Version: 1.0
Sent to CCL by: srikanth Pedireddy [srikanth.pedireddy---yahoo.in]
--0-1988117722-1247676212=:99699
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Hi,=0A=0A=A0=A0 In reply to the question, i dont about the method to modify=
but you can succeed in getting what you need by using eH program developed=
by prof.Raold Hofmann. Sorry if it doesnt help you.=0A=0Asrikanth p=0A=0A=
=0A=0A=0A________________________________=0AFrom: Matthew Clark mclark|a|ph=
armatrope.com <owner-chemistry ~~ ccl.net>=0ATo: "Peddireddy, Srikanth -id#4pj=
-" <srikanth.pedireddy ~~ yahoo.in>=0ASent: Wednesday, 15 July, 2009 6:04:58 P=
M=0ASubject: CCL: force fields for torsion rotations=0A=0A=0AIs there a sta=
ndard method to modify force field potentials to get the correct energy pro=
file for torsion rotation when using rigid rotations?=A0 =0AThat is, rotati=
ng a torsion while leaving the bond lengths and angles constant.=0A=0A=0AMa=
tthew Clark=0APharmatrope =0A=0A=0A Looking for local information? Fin=
d it on Yahoo! Local http://in.local.yahoo.com/
--0-1988117722-1247676212=:99699
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<html><head><style type=3D"text/css"><!-- DIV {margin:0px;} --></style></he=
ad><body><div style=3D"font-family:times new roman, new york, times, serif;=
font-size:12pt"><DIV>Hi,</DIV>=0A<DIV> </DIV>=0A<DIV> In r=
eply to the question, i dont about the method to modify but you can succeed=
in getting what you need by using eH program developed by prof.Raold Hofma=
nn. Sorry if it doesnt help you.</DIV>=0A<DIV> </DIV>=0A<DIV>srikanth =
p<BR></DIV>=0A<DIV style=3D"FONT-SIZE: 12pt; FONT-FAMILY: times new roman, =
new york, times, serif"><BR>=0A<DIV style=3D"FONT-SIZE: 12pt; FONT-FAMILY: =
times new roman, new york, times, serif"><FONT face=3DTahoma size=3D2>=0A<H=
R SIZE=3D1>=0A<B><SPAN style=3D"FONT-WEIGHT: bold">From:</SPAN></B> Matthew=
Clark mclark|a|pharmatrope.com <owner-chemistry ~~ ccl.net><BR><B><SPAN=
style=3D"FONT-WEIGHT: bold">To:</SPAN></B> "Peddireddy, Srikanth "=
<srikanth.pedireddy ~~ yahoo.in><BR><B><SPAN style=3D"FONT-WEIGHT: bold=
">Sent:</SPAN></B> Wednesday, 15 July, 2009 6:04:58 PM<BR><B><SPAN style=3D=
"FONT-WEIGHT: bold">Subject:</SPAN></B> CCL: force fields for torsion rotat=
ions<BR></FONT><BR><BR>Is there a standard method to modify force field pot=
entials to get the correct energy profile for torsion rotation when using r=
igid rotations? <BR>That is, rotating a torsion while leaving the bon=
d lengths and angles constant.<BR><BR><BR>Matthew Clark<BR>Pharmatrope </DI=
V></DIV></div><br>=0A <!--1--><hr size=3D1></hr> Love Cricket? Check o=
ut live scores, photos, video highlights and more. <a href=3D"http://in.rd.=
yahoo.com/tagline_cricket_2/*http://cricket.yahoo.com" target=3D"_blank"> C=
lick here</a>.</body></html>
--0-1988117722-1247676212=:99699--
From owner-chemistry@ccl.net Thu Jul 16 14:24:01 2009
From: "aa aa^-^chemaxon.hu" <owner-chemistry|,|server.ccl.net>
To: CCL
Subject: CCL: ChemAxon's JChem for Excel launched
Message-Id: <-39794-090716134748-16366-22G/Rq5f0xbq5PJ/13cigw|,|server.ccl.net>
X-Original-From: aa <aa]_[chemaxon.hu>
Content-Type: multipart/alternative;
boundary="------------090106040703080004050608"
Date: Thu, 16 Jul 2009 19:47:31 +0200
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Sent to CCL by: aa [aa{}chemaxon.hu]
This is a multi-part message in MIME format.
--------------090106040703080004050608
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Please excuse cross postings.
I write to announce the launch of JChem for Excel. JChem for Excel
brings almost all of the chemical information features of JChem to ExcelTM.
Highlights; full support for structures (view, edit, search, order and
manage), import/export a very wide range of chemical file types or
access remote databases, populate cells with structure based prediction
results and R-group decomposition. For more information about and to
download, please visit this page: http://www.chemaxon.com/product/jc4xl.html
We will be introducing JChem for Excel at a free public webinar on July
21st at 11:00 AM EDT. To participate please register:
https://www2.gotomeeting.com/register/808831642
JChem for Excel will also be demonstrated at a workshop at ChemAxon's
2nd US User Group Meeting, taking place September 15-16, in San Diego,
CA. To find out more see: http://www.chemaxon.com/training/UGM0914.html
JChem, like all ChemAxon functionality is free to evaluate and free for
academic teaching and research. To find out more our Academic Package
and sign up please visit: http://www.chemaxon.com/acpack_conditions.html
Cheers
Alex
--
*Alex Allardyce*
Marketing Dir.
*ChemAxon* *Ltd*.
Maramaros koz 3/A, Budapest, 1037, Hungary
Tel: +361 453 0435
skype: alex_allardyce
--------------090106040703080004050608
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Content-Transfer-Encoding: 7bit
<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
</head>
<body bgcolor="#ffffff" text="#000000">
Please excuse cross postings.<br>
<br>
I write to announce the launch of JChem for Excel. JChem for Excel
brings almost all of the chemical information features of JChem to
ExcelTM. <br>
<br>
Highlights; full
support for structures (view, edit, search, order and manage),
import/export a very wide range of chemical file types or access remote
databases, populate cells with structure based prediction results and
R-group decomposition. For more information about and to download,
please visit this page: <a class="moz-txt-link-freetext"
href="http://www.chemaxon.com/product/jc4xl.html">http://www.chemaxon.com/product/jc4xl.html</a><br>
<br>
We will be introducing JChem for Excel at a free public
webinar on July 21st at 11:00 AM EDT. To participate please register:
<a class="moz-txt-link-freetext"
href="https://www2.gotomeeting.com/register/808831642">https://www2.gotomeeting.com/register/808831642</a>
<br>
<br>
JChem for Excel will also be demonstrated at a workshop at ChemAxon’s
2nd US User Group
Meeting, taking place September 15-16, in San Diego, CA. To find out
more see: <a class="moz-txt-link-freetext"
href="http://www.chemaxon.com/training/UGM0914.html">http://www.chemaxon.com/training/UGM0914.html</a><br>
<br>
JChem, like all ChemAxon functionality is free to evaluate and free for
academic teaching and research. To find out more our Academic Package
and sign up please visit: <a class="moz-txt-link-freetext"
href="http://www.chemaxon.com/acpack_conditions.html">http://www.chemaxon.com/acpack_conditions.html</a><br>
<br>
Cheers<br>
Alex<br>
<br>
<div class="moz-signature">-- <br>
<div class="moz-signature">
<title></title>
<small><font color="#077179" face="Verdana"><small><b>Alex Allardyce</b></small></font></small><br>
<div class="moz-signature"><small><font face="Verdana"><font
color="#666666"><small>Marketing Dir.</small></font><br>
</font><font color="#fca311"><small><small><font face="Verdana"><b><big>ChemAxon</big></b></font></small></small></font><font
face="Verdana"><font color="#fca311"><small> <b>Ltd</b>.</small></font><br>
<small><font color="#666666">Maramaros koz 3/A, Budapest, 1037, Hungary</font><br>
<font color="#666666">Tel: +361 453 0435<br>
skype: alex_allardyce<br>
</font></small></font></small></div>
<small><font face="Verdana"><font color="#666666"> </font></font></small></div>
<small><font face="Verdana"><font color="#666666"> </font></font></small></div>
</body>
</html>
--------------090106040703080004050608--
From owner-chemistry@ccl.net Thu Jul 16 14:57:01 2009
From: "Serdar Badoglu sbadoglu#%#gazi.edu.tr" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL: predicting NMR shiftings
Message-Id: <-39795-090716144509-31951-4IDBzyZmjgCJGedZuwhJXA-#-server.ccl.net>
X-Original-From: "Serdar Badoglu" <sbadoglu|*|gazi.edu.tr>
Date: Thu, 16 Jul 2009 14:45:05 -0400
Sent to CCL by: "Serdar Badoglu" [sbadoglu++gazi.edu.tr]
I'd like to thank you all for your replies, they were really helpful to me.
Best regards,
-- Serdar Badoglu --
From owner-chemistry@ccl.net Thu Jul 16 15:34:01 2009
From: "ghada emam khedr khedrghada~!~yahoo.com" <owner-chemistry##server.ccl.net>
To: CCL
Subject: CCL: structure
Message-Id: <-39796-090716145629-5696-8RhzcKNqo5QOw5NTZoFqTg##server.ccl.net>
X-Original-From: "ghada emam khedr" <khedrghada * yahoo.com>
Date: Thu, 16 Jul 2009 14:56:25 -0400
Sent to CCL by: "ghada emam khedr" [khedrghada%a%yahoo.com]
i want to know the structure of CH4 cation
From owner-chemistry@ccl.net Thu Jul 16 17:47:01 2009
From: "Robert Clark bclark^bcmetrics.com" <owner-chemistry(-)server.ccl.net>
To: CCL
Subject: CCL:G: predicting NMR shiftings
Message-Id: <-39797-090716150334-10777-yrRxjbvJtcRwTJeHponNoQ(-)server.ccl.net>
X-Original-From: Robert Clark <bclark(a)bcmetrics.com>
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Date: Thu, 16 Jul 2009 13:03:12 -0500
MIME-Version: 1.0
Sent to CCL by: Robert Clark [bclark!A!bcmetrics.com]
<!DOCTYPE html PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html>
<head>
<meta content="text/html;charset=ISO-8859-1" http-equiv="Content-Type">
</head>
<body bgcolor="#ffffff" text="#000000">
<br>
Dear Serdar,<br>
<br>
You might want to take a look at Baldridge & Siegel
(<a class="moz-txt-link-freetext" href="http://pubs.acs.org/doi/abs/10.1021/jp990523x">http://pubs.acs.org/doi/abs/10.1021/jp990523x</a>). Also be aware there
there is a lot of potential confusion caused by the fact that the
empirical 1H and 13C chemical shifts of TMS is taken as zero by
convention; the absolute (de)shieldings are quite different. I am not
suer what the "experimental value of -7.0" refers to in this context.<br>
<br>
Cheers<br>
<br>
Bob Clark<br>
<br>
Cyril Bauvais cyril.bauvais .. gmail.com wrote:
<blockquote
cite="mid:-id%233ys-39792-090716111248-23677-rzrP7fV738CrcikYzZXUPg!A!server.ccl.net"
type="cite">Dear Serdar,<br>
<br>
I don't have a optimized file of TMS for you but notice that NMR
shieldeing calculations are very sensitive to the structure you use for
shielding calculation. So, be careful with the method you are using for
structure calculation (and conformational search, if it should be )<br>
<br>
Regards,<br>
<br>
CB<br>
<br>
<div class="gmail_quote">On Thu, Jul 16, 2009 at 2:16 PM, Serdar
Badoglu sbadoglu() <a moz-do-not-send="true" href="http://gazi.edu.tr">gazi.edu.tr</a>
<span dir="ltr"><<a moz-do-not-send="true"
href="mailto:owner-chemistry%20.%20ccl.net">owner-chemistry . ccl.net</a>></span>
wrote:<br>
<blockquote class="gmail_quote"
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Sent to CCL by: "Serdar Badoglu" [sbadoglu{:}<a moz-do-not-send="true"
href="http://gazi.edu.tr" target="_blank">gazi.edu.tr</a>]<br>
Hi, all. I'm trying to learn how to predict NMR shiftings using
Gaussian 03. As a start I worked on the example from Foresman &
Frisch's book pg 21. My calculated isotropic value for methane is OK,
but I have some trouble on obtaining an acceptable value for TMS. I'm
suspicious about my own optimization of TMS (gives an NMR shielding
tensor between 199-200, which means there are no reasonable shiftings
at all, but the book refers to a shifting of -3.9 ppm and the
experimental value was -7.0 ppm), and I don't have the example files
indicated in the book. So, if anyone can send me a properly optimized
TMS (and any other common reference substances) output I'd be grateful.
Thank you.<br>
<br>
<br>
<br<br>
<br=><br>
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Cyril Bauvais<br>
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