From owner-chemistry@ccl.net Thu Dec 30 00:41:00 2010 From: "William F. Coleman wcoleman.:.wellesley.edu" To: CCL Subject: CCL: Benzene Dimer Conformation Message-Id: <-43466-101229213614-22784-VbpTwCKsLUDflnEjpc8CtA%%server.ccl.net> X-Original-From: "William F. Coleman" Content-Type: multipart/related; type="multipart/alternative"; boundary="--=_--2218bf26.2218b9b9.c941a06b" Date: Wed, 29 Dec 2010 21:35:23 -0500 MIME-Version: 1.0 Sent to CCL by: "William F. Coleman" [wcoleman%%wellesley.edu] This is a multi-part message in MIME format. ----=_--2218bf26.2218b9b9.c941a06b Content-Type: multipart/alternative; boundary="--=_--c9415a38.00404912.0000899c" ----=_--c9415a38.00404912.0000899c Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit "CCL Subscribers" writes: >Dear All >I tried couple of times to optimize the various conformations of benzene- >benzene dimer (T-shape, displaced and sandwich), without any achievement. >All >of them went to the displaced conformations. I used MP2/6-311+G** level >of >optimization. >So, I was wondering if you have the optimized structures of these >conformations >where I may start my calculation at. I would appreciate your help. >Thanks >Happy New Year to all >Eliac Have you looked at this paper - Christophe Chipot, Richard Jaffe, Bernard Maigret, David A. Pearlman, and Peter A. Kollman, J. Am. Chem. Soc., 1996, 118 (45), pp 11217Б─⌠11224 Cheers, Flick _______________ William F. Coleman Professor of Chemistry Wellesley College Wellesley MA 02481 www.wellesley.edu/Chemistry/colemanw.html http://www.flicksstuff.com/photos/pictures.html new galleries 12/23/2010 ----=_--c9415a38.00404912.0000899c Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable <=21DOCTYPE HTML PUBLIC =22-//W3C//DTD HTML 4.0 Transitional//EN=22>

"CCL Subscribers" <chemistry=40ccl.net> writes:

Dear All

I tried couple of times to optimize the various conformations of b= enzene-

benzene dimer (T-shape, displaced and sandwich), without any achie= vement. All

of them went to the displaced conformations. I used MP2/6-311+G** = level of

optimization.

So, I was wondering if you have the optimized structures of these = conformations

where I may start my calculation at. I would appreciate your help.=

Thanks

Happy New Year to all

Eliac

Have you looked at this paper - Chris= tophe Chipot, Richard Jaffe, Bernard Maigret, David A. Pearlman, and Peter = A. Kollman, J. Am. Chem. Soc., 1996, 118 (45), pp 11217=E2=80=931122= 4

Cheers,

Flick

_______________

William F. Coleman

Professor of Chemistry

Wellesley College

Wellesley MA 02481

www.wellesley.edu/Chemist= ry/colemanw.html

http://www.flicksstuff.com= /photos/pictures.html new galleries 12/23/2010

----=_--c9415a38.00404912.0000899c-- ----=_--2218bf26.2218b9b9.c941a06b Content-Type: image/gif; name="22A5.gif"; x-mac-type="47494666"; x-mac-creator="6F676C65" Content-Transfer-Encoding: base64 Content-Disposition: inline; filename="22A5.gif" Content-ID: R0lGODlhCQAIAHAAACH/C05FVFNDQVBFMi4wAwEAAAAh+QQJAAABACwAAAAACQAI AIAAAAD///8CDYyPBnnL4VhME1WAsysAOw== ----=_--2218bf26.2218b9b9.c941a06b Content-Type: image/gif; name="2016.gif"; x-mac-type="47494666"; x-mac-creator="6F676C65" Content-Transfer-Encoding: base64 Content-Disposition: inline; filename="2016.gif" Content-ID: R0lGODlhBgAPAHAAACH/C05FVFNDQVBFMi4wAwEAAAAh+QQJAAABACwAAAAABgAP AIAAAAD///8CDwxieMnrClt8stKLst67AAA7 ----=_--2218bf26.2218b9b9.c941a06b-- From owner-chemistry@ccl.net Thu Dec 30 01:16:00 2010 From: "Marcin Modrzejewski modrzej~!~tiger.chem.uw.edu.pl" To: CCL Subject: CCL: Benzene Dimer Conformation Message-Id: <-43467-101229224326-12279-bvUGZXQ54wNX6W7bCBH09w:+:server.ccl.net> X-Original-From: Marcin Modrzejewski Content-Type: multipart/alternative; boundary=0016e64bb7ba6ef1950498987c9f Date: Thu, 30 Dec 2010 04:42:55 +0100 MIME-Version: 1.0 Sent to CCL by: Marcin Modrzejewski [modrzej() tiger.chem.uw.edu.pl] --0016e64bb7ba6ef1950498987c9f Content-Type: text/plain; charset=UTF-8 Dear Eliac, You should note that sandwich conformation is a saddle between two displaced structures. Accurate geometries of t-shape, displaced, and sandwich dimers can be obtained from Minnesota Noncovalent Interactions Database created by Prof. Donald Truhlar's group: http://comp.chem.umn.edu/database_noncov/noncovalent.htm Best regards, Marcin Modrzejewski On Thu, Dec 30, 2010 at 1:56 AM, Eliac Brown Eliacbrown*|*yahoo.com < owner-chemistry[-]ccl.net> wrote: > > Sent to CCL by: "Eliac Brown" [Eliacbrown%%yahoo.com] > Dear All > I tried couple of times to optimize the various conformations of benzene- > benzene dimer (T-shape, displaced and sandwich), without any achievement. > All > of them went to the displaced conformations. I used MP2/6-311+G** level of > optimization. > So, I was wondering if you have the optimized structures of these > conformations > where I may start my calculation at. I would appreciate your help. > Thanks > Happy New Year to all > Eliac> > > --0016e64bb7ba6ef1950498987c9f Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Dear Eliac,

You should note that sandwich conformation is a saddle between two di= splaced structures. Accurate geometries of t-shape, displaced, and sandwich= dimers can be obtained from Minnesota Noncovalent Interactions Database cr= eated by Prof. Donald Truhlar's group:=C2=A0http://comp.chem.umn.edu/database_n= oncov/noncovalent.htm

Best regards,
Marcin Modrzejewski

On Thu, Dec 30, 2010 at 1:56 AM, Elia= c Brown Eliacbrown*|*yahoo.com <owner-chemistry[-]ccl= .net> wrote:

Sent to CCL by: "Eliac =C2=A0Brown" [Eliacbrown%%yahoo.com]
Dear All
I tried couple of times to optimize the various conformations of benzene- benzene dimer (T-shape, displaced and sandwich), without any achievement. A= ll
of them went to the displaced conformations. I used MP2/6-311+G** level of<= br> optimization.
So, I was wondering if you have the optimized structures of these conformat= ions
where I may start my calculation at. I would appreciate your help.
Thanks
Happy New Year to all
Eliac

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--0016e64bb7ba6ef1950498987c9f-- From owner-chemistry@ccl.net Thu Dec 30 02:19:00 2010 From: "Alexander Bagaturyants bagaturyants|gmail.com" To: CCL Subject: CCL: Benzene Dimer Conformation Message-Id: <-43468-101230021517-17830-CmF2jIwuX2bb64/HLKUT0Q a server.ccl.net> X-Original-From: "Alexander Bagaturyants" Content-Language: ru Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="koi8-r" Date: Thu, 30 Dec 2010 10:15:07 +0300 MIME-Version: 1.0 Sent to CCL by: "Alexander Bagaturyants" [bagaturyants . gmail.com] Dear Eliac, You may find the results for the benzene dimer in the recent paper Oliver Marchetti and Hans-Joachim Werner, Phys. Chem. Chem. Phys., 2008, 10, 3400-3409. This paper also contains references to previous works. Enjoy! Happy New Year! Sincerely yours, Prof. Alexander A. Bagaturyants Photochemistry Center Russian Academy of Sciences ul. Novatorov 7a, b. 1 Moscow 119421 Russia Phone: +7(495)9362588 (office) +7(916)5317022 (mobile) Fax: +7(495)9361255 e-mail: sasha_._photonics.ru bagaturyants_._gmail.com > -----Original Message----- > From: owner-chemistry+sasha==photonics.ru_._ccl.net [mailto:owner- > chemistry+sasha==photonics.ru_._ccl.net] On Behalf Of Eliac Brown > Eliacbrown*|*yahoo.com > Sent: Thursday, December 30, 2010 3:57 AM > To: Багатурьянц Александр Александрович > Subject: CCL: Benzene Dimer Conformation > > > Sent to CCL by: "Eliac Brown" [Eliacbrown%%yahoo.com] > Dear All > I tried couple of times to optimize the various conformations of > benzene- > benzene dimer (T-shape, displaced and sandwich), without any > achievement. All > of them went to the displaced conformations. I used MP2/6-311+G** level > of > optimization. > So, I was wondering if you have the optimized structures of these > conformations > where I may start my calculation at. I would appreciate your help. > Thanks > Happy New Year to all > Eliac > > From owner-chemistry@ccl.net Thu Dec 30 02:57:00 2010 From: "sobereva sobjubao-$-yahoo.com.cn" To: CCL Subject: CCL: Multiplicity from WFN Message-Id: <-43469-101230024043-15004-S5C7zrNjV0bzhM9dwgPLXQ__server.ccl.net> X-Original-From: sobereva Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 30 Dec 2010 15:40:30 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao^-^yahoo.com.cn] Hello, Kaminski It is no problem. In WFN files, alpha orbitals are recorded first, and then beta orbitals. If the energy of orbital i is lower than i-1, it means from 1 to i-1 are alpha orbitals and the others are beta orbitals. Occupied numbers of each orbital are also provided. So it is easy to count how many electrons are unpaired and calculate multiplicity (2S+1). Tian Lu --- On Thu, 12/30/10, Radoslaw Kaminski rkaminski.rk||gmail.com wrote: > From: Radoslaw Kaminski rkaminski.rk||gmail.com > Subject: CCL: Multiplicity from WFN > To: "Lu, Tian " > Date: Thursday, December 30, 2010, 4:36 AM > > Sent to CCL by: "Radoslaw═ Kaminski" > [rkaminski.rk===gmail.com] > Hello All, > > Is there any possibility to obtain the multiplicity (i.e. > 2S+1), or the number of unpaired electrons directly from the > WFN file? > > Thanks in advance, > > Radek > > > > -= This is automatically added to each message by the > mailing script =- > 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> > E-mail to subscribers: CHEMISTRY_._ccl.net > or use: > ═ ═ ═> > E-mail to administrators: CHEMISTRY-REQUEST_._ccl.net > or use > ═ ═ ═> ═ ═ ═> ═ ═ ═> > > From owner-chemistry@ccl.net Thu Dec 30 03:31:00 2010 From: "Marcel Swart marcel.swart-.-icrea.cat" To: CCL Subject: CCL: Benzene Dimer Conformation Message-Id: <-43470-101230030950-29392-Zth+j6hYDj9Szpw3PNEBUw#server.ccl.net> X-Original-From: Marcel Swart Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 30 Dec 2010 09:09:58 +0100 Mime-Version: 1.0 (Apple Message framework v1082) Sent to CCL by: Marcel Swart [marcel.swart+*+icrea.cat] If it is just these three conformations, have a look at: J. Phys. Chem. A 2004, 108, 10200-10207 Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations Mutasem Omar Sinnokrot and C. David Sherrill http://dx.doi.org/10.1021/jp0469517 On 30 Dec 2010, at 01:56, Eliac Brown Eliacbrown*|*yahoo.com wrote: > Dear All > I tried couple of times to optimize the various conformations of benzene- > benzene dimer (T-shape, displaced and sandwich), without any achievement. All > of them went to the displaced conformations. I used MP2/6-311+G** level of > optimization. > So, I was wondering if you have the optimized structures of these conformations > where I may start my calculation at. I would appreciate your help. =================================== dr. Marcel Swart ICREA Research Professor at Institut de QuМmica Computacional Universitat de Girona Facultat de CiХncies Campus Montilivi 17071 Girona Catalunya (Spain) tel +34-972-418861 fax +34-972-418356 e-mail marcel.swart]_[icrea.cat marcel.swart]_[udg.edu web http://www.marcelswart.eu =================================== From owner-chemistry@ccl.net Thu Dec 30 16:31:01 2010 From: "jacqueline cawthray jcawth01]_[gmail.com" To: CCL Subject: CCL:G: Gaussian trouble optimising Ru complex. Message-Id: <-43471-101230163009-8893-soeyZvYaGV439UAMqSy5PQ[a]server.ccl.net> X-Original-From: "jacqueline cawthray" Date: Thu, 30 Dec 2010 16:30:08 -0500 Sent to CCL by: "jacqueline cawthray" [jcawth01() gmail.com] Hi I am having trouble optimising a Ru complex in Gaussian. The job runs for quite sometime before crashing. I have included the input and output error below. As I am not even clear what the actual error is, I'm not sure where to start. I did try to restart the job but it failed also. If anyone can suggest anything, it would be greatly appreciated. %chk=RuL1.chk %mem=1600MB %nproc=2 #p gfprint gfinput iop(6/7=3) # opt b3lyp/Gen Pseudo=read geom=connectivity L1 0 1 Ru P 1 B1 P 1 B2 2 A1 O 1 B3 2 A2 3 D1 C 2 B4 1 A3 3 D2 C 4 B5 1 A4 2 D3 C etc etc 102 104 1.5 106 1.0 103 104 107 1.0 105 106 107 C O N H Cl P 0 6-31+G(d,p) **** Ru 0 LANL2DZ **** Ru 0 LANL2DZ OUTPUT Cartesian Forces: Max 0.036181262 RMS 0.004409587 Leave Link 716 at Fri Nov 19 17:00:33 2010, MaxMem= 157286400 cpu: 0.3 (Enter /global/scratch/software/gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Eigenvalue 315 is 0.00D+00 should be greater than 0.000001 Eigenvector: A135 A194 A193 D15 D43 1 0.83652 -0.40474 -0.28226 -0.13656 -0.13628 D16 D17 D13 D14 D41 1 0.05988 0.05530 0.05252 0.04346 0.04002 NTrRot= -1 NTRed= 614 NAtoms= 107 NSkip= 299 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /global/scratch/software/gaussian/g09/l103.exe at Fri Nov 19 17:00:34 2010. Job cpu time: 13 days 19 hours 31 minutes 59.8 seconds. From owner-chemistry@ccl.net Thu Dec 30 17:05:00 2010 From: "Brian Salter-Duke b_duke===bigpond.net.au" To: CCL Subject: CCL:G: Gaussian trouble optimising Ru complex. Message-Id: <-43472-101230165430-9149-TW8n5tYSVirULjlvc+WWDA_._server.ccl.net> X-Original-From: Brian Salter-Duke Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Fri, 31 Dec 2010 08:51:17 +1100 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [b_duke-.-bigpond.net.au] On Thu, Dec 30, 2010 at 04:30:08PM -0500, jacqueline cawthray jcawth01]_[gmail.com wrote: > > Sent to CCL by: "jacqueline cawthray" [jcawth01() gmail.com] > Hi > I am having trouble optimising a Ru complex in Gaussian. The job runs for > quite sometime before crashing. I have included the input and output error > below. As I am not even clear what the actual error is, I'm not sure where to > start. I did try to restart the job but it failed also. If anyone can suggest > anything, it would be greatly appreciated. Check your atom data. It looks as if you may have two atoms at the same place - see the zero eigenvalue. Brian. > %chk=RuL1.chk > %mem=1600MB > %nproc=2 > #p gfprint gfinput iop(6/7=3) > # opt b3lyp/Gen Pseudo=read geom=connectivity > > L1 > > 0 1 > Ru > P 1 B1 > P 1 B2 2 A1 > O 1 B3 2 A2 3 > D1 > C 2 B4 1 A3 3 > D2 > C 4 B5 1 A4 2 > D3 > C > > etc etc > > 102 104 1.5 106 1.0 > 103 > 104 107 1.0 > 105 > 106 > 107 > > C O N H Cl P 0 > 6-31+G(d,p) > **** > Ru 0 > LANL2DZ > **** > > Ru 0 > LANL2DZ > > > OUTPUT > > Cartesian Forces: Max 0.036181262 RMS 0.004409587 > Leave Link 716 at Fri Nov 19 17:00:33 2010, MaxMem= 157286400 cpu: > 0.3 > (Enter /global/scratch/software/gaussian/g09/l103.exe) > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > Eigenvalue 315 is 0.00D+00 should be greater than 0.000001 > Eigenvector: > A135 A194 A193 D15 D43 > 1 0.83652 -0.40474 -0.28226 -0.13656 -0.13628 > D16 D17 D13 D14 D41 > 1 0.05988 0.05530 0.05252 0.04346 0.04002 > NTrRot= -1 NTRed= 614 NAtoms= 107 NSkip= 299 IsLin=F > Error in internal coordinate system. > Error termination via Lnk1e in > /global/scratch/software/gaussian/g09/l103.exe at Fri Nov 19 17:00:34 2010. > Job cpu time: 13 days 19 hours 31 minutes 59.8 seconds.> -- Brian Salter-Duke (Brian Duke) 626 Melbourne Rd, Spotswood, VIC, 3015, Australia. Email: b_duke]~[bigpond.net.au Phone: 03-93992847 Web: http://www.salter-duke.bigpondhosting.com/brian/index.htm From owner-chemistry@ccl.net Thu Dec 30 17:41:00 2010 From: "eurisco1 ~~ pochta.ru" To: CCL Subject: CCL:G: Gaussian trouble optimising Ru complex. Message-Id: <-43473-101230170701-21385-pV/M2LmPjW+uUIdnFgtE5Q+*+server.ccl.net> X-Original-From: Content-Transfer-Encoding: 8bit Content-Type: text/plain; format=flowed; charset="koi8-r"; reply-type=original Date: Fri, 31 Dec 2010 01:06:37 +0300 MIME-Version: 1.0 Sent to CCL by: [eurisco1]*[pochta.ru] Dear Jacqueline Cawthray, The solution was discussed below http://server.ccl.net/chemistry/resources/messages/2010/05/23.001-dir/index.html Opt(Cartesian) Sincerely, Ol Ga -----Исходное сообщение----- > From: jacqueline cawthray jcawth01]_[gmail.com Sent: Friday, December 31, 2010 12:30 AM To: Ga, Ol Subject: CCL:G: Gaussian trouble optimising Ru complex. Sent to CCL by: "jacqueline cawthray" [jcawth01() gmail.com] Hi I am having trouble optimising a Ru complex in Gaussian. The job runs for quite sometime before crashing. I have included the input and output error below. As I am not even clear what the actual error is, I'm not sure where to start. I did try to restart the job but it failed also. If anyone can suggest anything, it would be greatly appreciated. %chk=RuL1.chk %mem=1600MB %nproc=2 #p gfprint gfinput iop(6/7=3) # opt b3lyp/Gen Pseudo=read geom=connectivity L1 0 1 Ru P 1 B1 P 1 B2 2 A1 O 1 B3 2 A2 3 D1 C 2 B4 1 A3 3 D2 C 4 B5 1 A4 2 D3 C etc etc 102 104 1.5 106 1.0 103 104 107 1.0 105 106 107 C O N H Cl P 0 6-31+G(d,p) **** Ru 0 LANL2DZ **** Ru 0 LANL2DZ OUTPUT Cartesian Forces: Max 0.036181262 RMS 0.004409587 Leave Link 716 at Fri Nov 19 17:00:33 2010, MaxMem= 157286400 cpu: 0.3 (Enter /global/scratch/software/gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Eigenvalue 315 is 0.00D+00 should be greater than 0.000001 Eigenvector: A135 A194 A193 D15 D43 1 0.83652 -0.40474 -0.28226 -0.13656 -0.13628 D16 D17 D13 D14 D41 1 0.05988 0.05530 0.05252 0.04346 0.04002 NTrRot= -1 NTRed= 614 NAtoms= 107 NSkip= 299 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in /global/scratch/software/gaussian/g09/l103.exe at Fri Nov 19 17:00:34 2010. Job cpu time: 13 days 19 hours 31 minutes 59.8 seconds. =-