From owner-chemistry@ccl.net Sun May 13 03:50:01 2012 From: "Elham Abdolhamidi flight.66.ab..gmail.com" To: CCL Subject: CCL: Question on Gaussview Message-Id: <-46892-120513034749-3458-tJE+D7sLRC59TAO52AR/5A[-]server.ccl.net> X-Original-From: "Elham Abdolhamidi" Date: Sun, 13 May 2012 03:47:46 -0400 Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab_+_gmail.com] Dear Members; I'm working with gaussview and I want to draw some polymers and then find their HOMO and LUMO.I have done this for their monomers without any problem but I cannot do the same for the polymers. I need a detailed instruction on 'how to draw and analyse the polymers in gassview'. I have searched on internet for that and I've read different manuals but I still have not find any proper guide. I'll be so thankful if you help me find such a thing. Regards, Elham From owner-chemistry@ccl.net Sun May 13 11:36:00 2012 From: "Tymofii Nikolaienko tim_mail(a)ukr.net" To: CCL Subject: CCL: RI-MP2 optimization Message-Id: <-46893-120513100845-2195-om35ALVA4IZhmzWWEZWnJg-*-server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Type: multipart/alternative; boundary="------------090201030003030404070703" Date: Sun, 13 May 2012 17:08:30 +0300 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail^ukr.net] This is a multi-part message in MIME format. --------------090201030003030404070703 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit Dear CCL users! Coulg anyone suggest the software able to perform an RI-MP2 geometry optimization applying analytical energy gradients? Is that software free for academics ? Thank you in advance! Sincerely Tymofii Nikolaienko Taras Shevchenko National University of Kyiv --------------090201030003030404070703 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dear CCL users!

Coulg anyone suggest the software able to perform an RI-MP2 geometry optimization
applying analytical energy gradients?
Is that software free for academics ?

Thank you in advance!

Sincerely
Tymofii Nikolaienko
Taras Shevchenko National University of Kyiv
--------------090201030003030404070703-- From owner-chemistry@ccl.net Sun May 13 12:30:00 2012 From: "dipankar roy theodip _ gmail.com" To: CCL Subject: CCL: RI-MP2 optimization Message-Id: <-46894-120513122817-4611-nC8RKYtx9ICNXlACTCtozA^-^server.ccl.net> X-Original-From: dipankar roy Content-Type: multipart/alternative; boundary=0015175cd15678e32304bfed7409 Date: Sun, 13 May 2012 12:28:09 -0400 MIME-Version: 1.0 Sent to CCL by: dipankar roy [theodip|*|gmail.com] --0015175cd15678e32304bfed7409 Content-Type: text/plain; charset=ISO-8859-1 Hi, ORCA and PSI are free for academic users and can do RI-MP2. best wishes, Dipankar Roy On Sun, May 13, 2012 at 10:08 AM, Tymofii Nikolaienko tim_mail(a)ukr.net < owner-chemistry,,ccl.net> wrote: > ** > Dear CCL users! > > Coulg anyone suggest the software able to perform an RI-MP2 geometry > optimization > applying analytical energy gradients? > Is that software free for academics ? > > Thank you in advance! > > Sincerely > Tymofii Nikolaienko > Taras Shevchenko National University of Kyiv > ----------------------------------- Dr. Dipankar Roy Research Associate Brooklyn College ----------------------------------- --0015175cd15678e32304bfed7409 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hi,
ORCA and PSI are free for academic users and can do RI-MP2.

best wishes,
--0015175cd15678e32304bfed7409-- From owner-chemistry@ccl.net Sun May 13 14:28:00 2012 From: "Close, David M. CLOSED_+_mail.etsu.edu" To: CCL Subject: CCL: Question on Gaussview Message-Id: <-46895-120513142547-6617-tzUvlY4xPM3gxW5NoWghiQ*|*server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 13 May 2012 18:25:40 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu] Elham: There is no way to tell just what is wrong. You should be more specific. First of all, what are the symptoms? You can see the HOMO and LUMO in the monomer. But not in the polymer? Why not? What do you see? Nothing? Does the cubegen program fail to generate a HOMO? Do the cubegen program execute, but you cannot display the HOMO? Tell us more, and maybe we can offer some suggestions. Regards, Dave Close. -----Original Message----- > From: owner-chemistry+closed==etsu.edu===ccl.net [mailto:owner-chemistry+closed==etsu.edu===ccl.net] On Behalf Of Elham Abdolhamidi flight.66.ab..gmail.com Sent: Sunday, May 13, 2012 3:48 AM To: Close, David M. Subject: CCL: Question on Gaussview Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab_+_gmail.com] Dear Members; I'm working with gaussview and I want to draw some polymers and then find their HOMO and LUMO.I have done this for their monomers without any problem but I cannot do the same for the polymers. I need a detailed instruction on 'how to draw and analyse the polymers in gassview'. I have searched on internet for that and I've read different manuals but I still have not find any proper guide. I'll be so thankful if you help me find such a thing. Regards, Elhamhttp://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 Sun May 13 15:03:00 2012 From: "Michael F. Peintinger mpei{:}thch.uni-bonn.de" To: CCL Subject: CCL: RI-MP2 optimization Message-Id: <-46896-120513124915-25630-4hV/lBfe+6IEa3QubQxWAQ.@.server.ccl.net> X-Original-From: "Michael F. Peintinger" Content-Type: multipart/alternative; boundary="------------060208070302000102010907" Date: Sun, 13 May 2012 18:48:57 +0200 MIME-Version: 1.0 Sent to CCL by: "Michael F. Peintinger" [mpei^_^thch.uni-bonn.de] This is a multi-part message in MIME format. --------------060208070302000102010907 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Am 05/13/2012 04:08 PM, schrieb Tymofii Nikolaienko tim_mail(a)ukr.net: > Dear CCL users! > > Coulg anyone suggest the software able to perform an RI-MP2 geometry > optimization > applying analytical energy gradients? > Is that software free for academics ? > > Thank you in advance! > > Sincerely > Tymofii Nikolaienko > Taras Shevchenko National University of Kyiv I recommend using ORCA from th group of Prof. Frank Neese. It is free for academic use and can be obtained here: http://www.mpibac.mpg.de/bac/logins/neese/description.php The MP2 module is excellent and supports RI and RIJCOSX. You can also run OO-MP2 and RI-MP2 calculations. Cheeers Michael -- Dipl. Chem. Michael F. Peintinger Mulliken Center for Theoretical Chemistry University of Bonn, Germany Beringstraße 6 Room Number 2.003 D-53115 Bonn Phone: 0228/73-3834 E-Mail: mpei|,|thch.uni-bonn.de --------------060208070302000102010907 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Am 05/13/2012 04:08 PM, schrieb Tymofii Nikolaienko tim_mail(a)ukr.net:
Dear CCL users!

Coulg anyone suggest the software able to perform an RI-MP2 geometry optimization
applying analytical energy gradients?
Is that software free for academics ?

Thank you in advance!

Sincerely
Tymofii Nikolaienko
Taras Shevchenko National University of Kyiv

I recommend using ORCA from th group of Prof. Frank Neese.
It is free for academic use and can be obtained here:

http://www.mpibac.mpg.de/bac/logins/neese/description.php

The MP2 module is excellent and supports RI and RIJCOSX.
You can also run OO-MP2 and RI-MP2 calculations.

Cheeers

Michael

-- 
Dipl. Chem. Michael F. Peintinger

Mulliken Center for Theoretical Chemistry
University of Bonn, Germany

Beringstraße 6
Room Number 2.003
D-53115 Bonn

Phone: 0228/73-3834
E-Mail: mpei|,|thch.uni-bonn.de
--------------060208070302000102010907-- From owner-chemistry@ccl.net Sun May 13 15:38:00 2012 From: "m.eslamibidgoli m.eslamibidgoli+*+mun.ca" To: CCL Subject: CCL: Question on Gaussview Message-Id: <-46897-120513153108-18770-DdNiNVF1h5ITXy3u3AFQxA .. server.ccl.net> X-Original-From: "m.eslamibidgoli" Content-Type: multipart/alternative; boundary=f46d04083adb2f632404bff00275 Date: Sun, 13 May 2012 17:00:56 -0230 MIME-Version: 1.0 Sent to CCL by: "m.eslamibidgoli" [m.eslamibidgoli#mun.ca] --f46d04083adb2f632404bff00275 Content-Type: text/plain; charset=ISO-8859-1 Elham, I think this option is not available for PBC calculations in Gaussview. You could optimize your polymer (in a PBC Job) then find the energy levels for the monomer of the optimized structure (or your unit-cell) by removing from PBC job and adding (for example) hydrogen atoms at the ends of your unit-cell. I think it's a legitimate calculation. Best, Mehrtoos On Sun, May 13, 2012 at 3:55 PM, Close, David M. CLOSED_+_mail.etsu.edu < owner-chemistry]_[ccl.net> wrote: > > Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu] > Elham: > There is no way to tell just what is wrong. You should be more specific. > First of all, what are the symptoms? You can see the HOMO and LUMO in the > monomer. But not in the polymer? > Why not? What do you see? Nothing? Does the cubegen program fail to > generate a HOMO? Do the cubegen program execute, but you cannot display > the HOMO? Tell us more, and maybe we can offer some suggestions. > Regards, Dave Close. > > > -----Original Message----- > > From: owner-chemistry+closed==etsu.edu:-:ccl.net [mailto: > owner-chemistry+closed==etsu.edu:-:ccl.net] On Behalf Of Elham > Abdolhamidi flight.66.ab..gmail.com > Sent: Sunday, May 13, 2012 3:48 AM > To: Close, David M. > Subject: CCL: Question on Gaussview > > > Sent to CCL by: "Elham Abdolhamidi" [flight.66.ab_+_gmail.com] Dear > Members; I'm working with gaussview and I want to draw some polymers and > then find their HOMO and LUMO.I have done this for their monomers without > any problem but I cannot do the same for the polymers. > I need a detailed instruction on 'how to draw and analyse the polymers in > gassview'. > I have searched on internet for that and I've read different manuals but I > still have not find any proper guide. > I'll be so thankful if you help me find such a thing. > Regards, > Elhamhttp:// > www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt> > > --f46d04083adb2f632404bff00275 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Elham,

I think this option is not available for PBC calculations in = Gaussview. You could optimize your polymer (in a PBC Job) then find the ene= rgy levels for the monomer of the optimized structure (or your unit-cell) b= y removing from PBC job and adding (for example) hydrogen atoms at the ends= of your unit-cell. I think it's a legitimate calculation.

Best,
Mehrtoos

On Sun, May 13, 201= 2 at 3:55 PM, Close, David M. CLOSED_+_mai= l.etsu.edu <owner-chemistry]_[ccl.net> wrote:

Sent to CCL by: "Close, David M." [CLOSED]-[mail.etsu.edu]
Elham:
=A0There is no way to tell just what is wrong. =A0You should be more speci= fic. =A0First of all, what are the symptoms? =A0You can see the HOMO and LU= MO in the monomer. =A0But not in the polymer?
Why not? =A0What do you see? =A0Nothing? =A0Does the cubegen program fail t= o generate a HOMO? =A0Do the cubegen program execute, but you cannot displa= y the HOMO? =A0Tell us more, and maybe we can offer some suggestions.
=A0Regards, Dave Close.


-----Original Message-----
> From: owner-chemistry+closed=3D=3Detsu.edu:-:ccl.net [mailto:owner-chemistry+closed=3D=3Detsu.edu:-:ccl.net] On Behalf Of Elham Abdolhamidi flight.66= .ab..gmail.com
Sent: Sunday, May 13, 2012 3:48 AM
To: Close, David M.
Subject: CCL: Question on Gaussview


Sent to CCL by: "Elham =A0Abdolhamidi" [flight.66.ab_+_gmail.com] Dear Members; I'm w= orking with gaussview and I want to draw some polymers and then find their = HOMO and LUMO.I have done this for their monomers without any problem but I= cannot do the same for the polymers.
I need a detailed instruction on 'how to draw and analyse the polymers = in gassview'.
I have searched on internet for that and I've read different manuals bu= t I still have not find any proper guide.
I'll be so thankful if you help me find such a thing.
Regards,
Elhamhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/c= hemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt


-=3D This is automatically added to each message by the mailing script =3D-=
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--f46d04083adb2f632404bff00275-- From owner-chemistry@ccl.net Sun May 13 16:39:00 2012 From: "Emmanuel Aubert emmanuel.aubert(-)crm2.uhp-nancy.fr" To: CCL Subject: CCL:G: Symmetry of NMR data Message-Id: <-46898-120513143946-10806-dHmwRYXgpnJ+DR9Nhz6A6A^_^server.ccl.net> X-Original-From: Emmanuel Aubert Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 13 May 2012 20:39:34 +0200 MIME-Version: 1.0 Sent to CCL by: Emmanuel Aubert [emmanuel.aubert:+:crm2.uhp-nancy.fr] Dear Members, after a geometry optimization and a frequency check I found my molecule of interest having D3 symmetry Then I performed a NMR calculation (GIAO, B3LYP/6-311+G(2d,p)) using this geometry as input. But now my problem is that the chemical shifts of geometrical equivalent atoms are is some cases significantly different; for example, six hydrogen atoms that should be equivalent in D3 have deltas ranging from 4.73 to 4.55ppm. The soft used is Gaussian09 rev.C01; in the log file the D3 symmetry is detected, and atomic charges obey D3 symmetry. I conclude that the symmetry is not used in the NMR calculation (but why ?) Any comments / suggestions will be appreciated. Regards, Emmanuel -- *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* AUBERT Emmanuel Maître de Conférences ~ CRM2, CNRS UMR 7036 Laboratoire de Cristallographie, Résonance Magnétique et Modélisation Nancy-Université Faculté des Sciences et Technologies BP 70239 - 54506 Vandoeuvre lès Nancy Cedex, France Tél. (33) 3 83 68 48 81 Fax (33) 3 83 68 43 00 http://www.crm2.uhp-nancy.fr/ http://www.crm2.uhp-nancy.fr/crm2/fr/labo/pages_perso/Aubert/Aubert.html *~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~*~* From owner-chemistry@ccl.net Sun May 13 17:14:01 2012 From: "Tymofii Nikolaienko tim_mail~!~ukr.net" To: CCL Subject: CCL: RI-MP2 optimization Message-Id: <-46899-120513165815-476-6KbbKG065RsW1lMxhy2UxQ(~)server.ccl.net> X-Original-From: Tymofii Nikolaienko Content-Type: multipart/alternative; boundary="------------090107080503000408040304" Date: Sun, 13 May 2012 23:58:00 +0300 MIME-Version: 1.0 Sent to CCL by: Tymofii Nikolaienko [tim_mail*_*ukr.net] This is a multi-part message in MIME format. --------------090107080503000408040304 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit Thank you for suggestions! But am I right, that none of these codes is able to perform geometry optimization using counterpoise-corrected gradients?... That capability is very desirable since I would like to use RI-MP2 to optimize geometry of the non-covalently bound complex... 13.05.2012 19:28, dipankar roy theodip _ gmail.com wrote: > Hi, > ORCA and PSI are free for academic users and can do RI-MP2. > > best wishes, > Dipankar Roy > > On Sun, May 13, 2012 at 10:08 AM, Tymofii Nikolaienko > tim_mail(a)ukr.net > wrote: > > Dear CCL users! > > Coulg anyone suggest the software able to perform an RI-MP2 > geometry optimization > applying analytical energy gradients? > Is that software free for academics ? > > Thank you in advance! > > Sincerely > Tymofii Nikolaienko > Taras Shevchenko National University of Kyiv > > > > > > ----------------------------------- > Dr. Dipankar Roy > Research Associate > Brooklyn College > ----------------------------------- > 13.05.2012 19:48, Michael F. Peintinger mpei{:}thch.uni-bonn.de wrote: > Am 05/13/2012 04:08 PM, schrieb Tymofii Nikolaienko tim_mail(a)ukr.net: >> Dear CCL users! >> >> Coulg anyone suggest the software able to perform an RI-MP2 geometry >> optimization >> applying analytical energy gradients? >> Is that software free for academics ? >> >> Thank you in advance! >> >> Sincerely >> Tymofii Nikolaienko >> Taras Shevchenko National University of Kyiv > > I recommend using ORCA from th group of Prof. Frank Neese. > It is free for academic use and can be obtained here: > > http://www.mpibac.mpg.de/bac/logins/neese/description.php > > The MP2 module is excellent and supports RI and RIJCOSX. > You can also run OO-MP2 and RI-MP2 calculations. > > Cheeers > > Michael > > -- > Dipl. Chem. Michael F. Peintinger > > Mulliken Center for Theoretical Chemistry > University of Bonn, Germany > > Beringstraße 6 > Room Number 2.003 > D-53115 Bonn > > Phone: 0228/73-3834 > E-Mail:mpei,,thch.uni-bonn.de --------------090107080503000408040304 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Thank you for suggestions!

But am I right, that none of these codes is able to perform geometry optimization using
counterpoise-corrected gradients?...
That capability is very desirable since I would like to use RI-MP2 to optimize geometry of
the non-covalently bound complex...



13.05.2012 19:28, dipankar roy theodip _ gmail.com wrote:
Hi,
ORCA and PSI are free for academic users and can do RI-MP2.

best wishes,
Dipankar Roy

On Sun, May 13, 2012 at 10:08 AM, Tymofii Nikolaienko tim_mail(a)ukr.net <owner-chemistry[#]ccl.net> wrote:
Dear CCL users!

Coulg anyone suggest the software able to perform an RI-MP2 geometry optimization
applying analytical energy gradients?
Is that software free for academics ?

Thank you in advance!

Sincerely
Tymofii Nikolaienko
Taras Shevchenko National University of Kyiv




-----------------------------------
Dr. Dipankar Roy
Research Associate
Brooklyn College
-----------------------------------



13.05.2012 19:48, Michael F. Peintinger mpei{:}thch.uni-bonn.de wrote:
Am 05/13/2012 04:08 PM, schrieb Tymofii Nikolaienko tim_mail(a)ukr.net:
Dear CCL users!

Coulg anyone suggest the software able to perform an RI-MP2 geometry optimization
applying analytical energy gradients?
Is that software free for academics ?

Thank you in advance!

Sincerely
Tymofii Nikolaienko
Taras Shevchenko National University of Kyiv

I recommend using ORCA from th group of Prof. Frank Neese.
It is free for academic use and can be obtained here:

http://www.mpibac.mpg.de/bac/logins/neese/description.php

The MP2 module is excellent and supports RI and RIJCOSX.
You can also run OO-MP2 and RI-MP2 calculations.

Cheeers

Michael

-- 
Dipl. Chem. Michael F. Peintinger

Mulliken Center for Theoretical Chemistry
University of Bonn, Germany

Beringstraße 6
Room Number 2.003
D-53115 Bonn

Phone: 0228/73-3834
E-Mail: mpei,,thch.uni-bonn.de
--------------090107080503000408040304-- From owner-chemistry@ccl.net Sun May 13 18:07:01 2012 From: "John McKelvey jmmckel+/-gmail.com" To: CCL Subject: CCL: RI-MP2 optimization Message-Id: <-46900-120513170520-7617-Vb4C6fZZRPpIFHJ6VKQp5Q]|[server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sun, 13 May 2012 17:05:10 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel-x-gmail.com] Agreed, ORCA! Is very fast... and free... John McKelvey On Sun, May 13, 2012 at 12:48 PM, Michael F. Peintinger mpei{:}thch.uni-bonn.de wrote: > Am 05/13/2012 04:08 PM, schrieb Tymofii Nikolaienko tim_mail(a)ukr.net: > > Dear CCL users! > > Coulg anyone suggest the software able to perform an RI-MP2 geometry > optimization > applying analytical energy gradients? > Is that software free for academics ? > > Thank you in advance! > > Sincerely > Tymofii Nikolaienko > Taras Shevchenko National University of Kyiv > > > I recommend using ORCA from th group of Prof. Frank Neese. > It is free for academic use and can be obtained here: > > http://www.mpibac.mpg.de/bac/logins/neese/description.php > > The MP2 module is excellent and supports RI and RIJCOSX. > You can also run OO-MP2 and RI-MP2 calculations. > > Cheeers > > Michael > > -- > Dipl. Chem. Michael F. Peintinger > > Mulliken Center for Theoretical Chemistry > University of Bonn, Germany > > Beringstraße 6 > Room Number 2.003 > D-53115 Bonn > > Phone: 0228/73-3834 > E-Mail: mpei,,thch.uni-bonn.de -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel:gmail.com From owner-chemistry@ccl.net Sun May 13 18:42:01 2012 From: "=?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= jurgen]|[chem.gu.se" To: CCL Subject: CCL:G: Symmetry of NMR data Message-Id: <-46901-120513181023-7634-d+ZdTwaTG3lMTXB8NZdTZg*server.ccl.net> X-Original-From: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= Content-ID: Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Sun, 13 May 2012 22:10:11 +0000 MIME-Version: 1.0 Sent to CCL by: =?iso-8859-1?Q?J=FCrgen_Gr=E4fenstein?= [jurgen^-^chem.gu.se] Dear Emmanuel, A possible cause are the numerical integrations used in DFT calculations. The grids for the angular integrations are all oriented in the same way, and thus, the grids around different symmetry-equivalent atoms are not symmetry-equivalent to each other. As a test, could you redo one of your calculations with HF instead of B3LYP? HF gives no reliable results for NMR properties but is not dependent on integration grids. If this HF calculation gives equal shieldings for all symmetry-equivalent nuclei, it is verified that the problem is indeed with the integration grids. In this case, you can try to redo the NMR calculation with B3LYP and a finer integration grid (IOp(10/60)). If this HF calculation gives different shieldings for the symmetry-equivalent nuclei, the problem must be somewhere else. Good luck, Jürgen On 13 May, 2012, at 20:39 , Emmanuel Aubert emmanuel.aubert(-)crm2.uhp-nancy.fr wrote: > > Sent to CCL by: Emmanuel Aubert [emmanuel.aubert:+:crm2.uhp-nancy.fr] > Dear Members, > > after a geometry optimization and a frequency check I found my molecule of interest having D3 symmetry > Then I performed a NMR calculation (GIAO, B3LYP/6-311+G(2d,p)) using this geometry as input. > But now my problem is that the chemical shifts of geometrical equivalent atoms are is some cases significantly different; for example, six hydrogen atoms that should be equivalent in D3 have deltas ranging from 4.73 to 4.55ppm. > The soft used is Gaussian09 rev.C01; in the log file the D3 symmetry is detected, and atomic charges obey D3 symmetry. > > I conclude that the symmetry is not used in the NMR calculation (but why ?) > > Any comments / suggestions will be appreciated. > Regards, > Emmanuel From owner-chemistry@ccl.net Sun May 13 23:31:01 2012 From: "zhh Zhang chemzhh-x-163.com" To: CCL Subject: CCL:G: how to choose basis to optimize a Pd(II) complex Message-Id: <-46902-120513232900-8508-3cymANgvCou53RuWIYTapQ..server.ccl.net> X-Original-From: "zhh Zhang" Date: Sun, 13 May 2012 23:28:56 -0400 Sent to CCL by: "zhh Zhang" [chemzhh . 163.com] Dear all, I want to obtain accurate structure information of the following Pd(II) complex (an +1 complex containing C, H, P, Cl). Could anybody tell me which basis should be used when I optimized the structure using Gaussian09.Thanks. zhh chemzhh++163.com