From owner-chemistry@ccl.net Wed Aug 24 02:57:01 2011 From: "Hamdy El Sheshtawy h.elsheshtawy|,|jacobs-university.de" To: CCL Subject: CCL: MP2 single point energy Message-Id: <-45314-110824024241-26062-JuWsSwwGTelpOfev7pSqNg(-)server.ccl.net> X-Original-From: Hamdy El Sheshtawy Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII"; format=flowed; delsp=yes Date: Wed, 24 Aug 2011 08:42:29 +0200 MIME-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Hamdy El Sheshtawy [h.elsheshtawy-.-jacobs-university.de] Dear all, I am doing some calculations with Cucurbiturils molecules (C36H36N24O12) and I want to perform MP2 calculation for two structures (CB6 and CB7). Unfortunately, in my university we can not perform such calculation because of the computer resources. If any one can do these calculation, I will highly appreciate his favor. Best Hamdy El-Sheshtawy Jacobs University Bremen From owner-chemistry@ccl.net Wed Aug 24 04:41:01 2011 From: "Joop van Lenthe j.h.vanlenthe_-_uu.nl" To: CCL Subject: CCL: MP2 single point energy Message-Id: <-45315-110824043918-4395-QluyFHLPkH394n21KjIFWQ^server.ccl.net> X-Original-From: Joop van Lenthe Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Wed, 24 Aug 2011 10:38:43 +0200 MIME-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Joop van Lenthe [j.h.vanlenthe(!)uu.nl] I can try; send me the inputs ============================== Joop van Lenthe Theoretical Chemistry Group Utrecht Condensed matter and Interfaces Ornstein Laboratory, k108 tel. -31-30-2532733 joop^_^chem.uu.nl =============================== On 24/08/2011, at 8:42 AM, Hamdy El Sheshtawy h.elsheshtawy|,|jacobs-university.de wrote: > > Sent to CCL by: Hamdy El Sheshtawy [h.elsheshtawy-.-jacobs-university.de] > Dear all, > I am doing some calculations with Cucurbiturils molecules (C36H36N24O12) and I want to perform MP2 calculation for two structures (CB6 and CB7). Unfortunately, in my university we can not perform such calculation because of the computer resources. If any one can do these calculation, I will highly appreciate his favor. > Best > > Hamdy El-Sheshtawy > Jacobs University Bremenhttp://www.ccl.net/chemistry/sub_unsub.shtml> > Job: http://www.ccl.net/jobs> > From owner-chemistry@ccl.net Wed Aug 24 06:57:00 2011 From: "Hamdy El Sheshtawy h.elsheshtawy-.-jacobs-university.de" To: CCL Subject: CCL: MP2 single point energy Message-Id: <-45316-110824064704-15902-eIMAdVTXintOwPkzbC26Pw!^!server.ccl.net> X-Original-From: Hamdy El Sheshtawy Content-Type: multipart/mixed; boundary="Apple-Mail-22-868144765" Date: Wed, 24 Aug 2011 12:46:33 +0200 MIME-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Hamdy El Sheshtawy [h.elsheshtawy/./jacobs-university.de] --Apple-Mail-22-868144765 Content-Type: text/plain; charset="US-ASCII"; format=flowed; delsp=yes Content-Transfer-Encoding: 7bit Dear Joop, I am really grateful for your kind help, as these are very important calculations for my PhD. I need only single point energy calculations at RMP2/3-21G*, the charge is zero and have singlet spin. I am sorry because the number of molecules become three. 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charset="US-ASCII"; format=flowed; delsp=yes Content-Transfer-Encoding: 7bit On Aug 24, 2011, at 10:38 AM, Joop van Lenthe j.h.vanlenthe_-_uu.nl wrote: > > Sent to CCL by: Joop van Lenthe [j.h.vanlenthe(!)uu.nl] > I can try; send me the inputs > ============================== > Joop van Lenthe > Theoretical Chemistry Group Utrecht > Condensed matter and Interfaces > Ornstein Laboratory, k108 > tel. -31-30-2532733 > joop{=}chem.uu.nl > =============================== > > On 24/08/2011, at 8:42 AM, Hamdy El Sheshtawy h.elsheshtawy|,|jacobs- > university.de wrote: > >> >> Sent to CCL by: Hamdy El Sheshtawy [h.elsheshtawy-.-jacobs- >> university.de] >> Dear all, >> I am doing some calculations with Cucurbiturils molecules >> (C36H36N24O12) and I want to perform MP2 calculation for two >> structures (CB6 and CB7). Unfortunately, in my university we can >> not perform such calculation because of the computer resources. If >> any one can do these calculation, I will highly appreciate his favor. >> Best >> >> Hamdy El-Sheshtawy >> Jacobs University Bremenhttp://www.ccl.net/chemistry/sub_unsub.shtml> >> Job: http://www.ccl.net/jobs> >> > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/> > --Apple-Mail-22-868144765-- From owner-chemistry@ccl.net Wed Aug 24 08:21:02 2011 From: "James Robinson jameschums|*|yahoo.com" To: CCL Subject: CCL: MP2 single points with such a small basis set? Message-Id: <-45317-110824081937-23127-dhAt6IgAI0wdF+GEnmc81Q(-)server.ccl.net> X-Original-From: "James Robinson" Date: Wed, 24 Aug 2011 08:19:34 -0400 Sent to CCL by: "James Robinson" [jameschums]*[yahoo.com] Dear Hamdy, Please acually think about what you are asking, is it really a good idea to use MP2 with such a small basis set? Perhaps you might consider 6-31G or 6-31G(d). Appropriate basis set selection for calculations is a key consideration when one considers potential errors in relation to the useful information to be gained from the calculation. Regards Dr J J Robinson Bioinformatician, Graz, Austria. From owner-chemistry@ccl.net Wed Aug 24 09:16:00 2011 From: "Francisco Nu ez fnunez%a%klingon.uab.es" To: CCL Subject: CCL:G: Gaussian09 frequency job failed Message-Id: <-45318-110824075338-29445-4Rv8/p1PN7vBl3MeU3w+/A!A!server.ccl.net> X-Original-From: "Francisco Nu ez" Date: Wed, 24 Aug 2011 07:53:35 -0400 Sent to CCL by: "Francisco Nu ez" [fnunez . klingon.uab.es] Hi all, I have a problem with a frequency calculations in Gaussian09. I am doing a freq calculations on a large systems (1247 basis functions, basis set 6-311+G(d,p)) and the calculations start apparently well, but suddenly the job dies without any error warning. This is a the final part of the .out file: 15 vectors produced by pass 48 Test12= 1.81D-13 1.00D-09 XBig12= 3.97D-15 1.57D-09. 14 vectors produced by pass 49 Test12= 1.81D-13 1.00D-09 XBig12= 4.15D-15 1.43D-09. 14 vectors produced by pass 50 Test12= 1.81D-13 1.00D-09 XBig12= 8.50D-15 2.22D-09. 14 vectors produced by pass 51 Test12= 1.81D-13 1.00D-09 XBig12= 7.86D-15 1.91D-09. 14 vectors produced by pass 52 Test12= 1.81D-13 1.00D-09 XBig12= 5.79D-15 1.61D-09. 14 vectors produced by pass 53 Test12= 1.81D-13 1.00D-09 XBig12= 8.42D-15 1.91D-09. 14 vectors produced by pass 54 Test12= 1.81D-13 1.00D-09 XBig12= 7.61D-15 2.17D-09. 14 vectors produced by pass 55 Test12= 1.81D-13 1.00D-09 XBig12= 1.46D-14 2.64D-09. 14 vectors produced by pass 56 Test12= 1.81D-13 1.00D-09 XBig12= 7.57D-15 1.98D-09. 14 vectors produced by pass 57 Test12= 1.81D-13 1.00D-09 XBig12= 1.06D-14 2.29D-09. 14 vectors produced by pass 58 Test12= 1.81D-13 1.00D-09 XBig12= 9.83D-15 2.45D-09. 14 vectors produced by pass 59 Test12= 1.81D-13 1.00D-09 XBig12= 9.99D-15 2.14D-09. 14 vectors produced by pass 60 Test12= 1.81D-13 1.00D-09 XBig12= 5.35D-15 1.63D-09. 6 vectors produced by pass 61 Test12= 1.81D-13 1.00D-09 XBig12= 2.63D-15 1.41D-09. Applied DIIS recursively to reduced A of dimension 8080. Mon Aug 22 04:25:03 CEST 2011 I have tried to run the calculations by splitting the RWF scrath file but all attempts were unsuccessful. I appreciate any help Francisco Nuez Zarur Autonomous University of Barcelona Spain From owner-chemistry@ccl.net Wed Aug 24 09:51:00 2011 From: "Sascha Hausberg sascha.hausberg]=[aci.uni-heidelberg.de" To: CCL Subject: CCL: Registration deadline for MolMod 2011, October 9-11 Message-Id: <-45319-110824065032-30831-Usu0dEtqcuEEaU8x86m3Dw],[server.ccl.net> X-Original-From: "Sascha Hausberg" Date: Wed, 24 Aug 2011 06:50:28 -0400 Sent to CCL by: "Sascha Hausberg" [sascha.hausberg||aci.uni-heidelberg.de] Dear colleagues, the registration deadline for the final meeting of the Graduate College 850 'Modeling of Molecular Properties' at Heidelberg University on October 9-11, 2011 is approaching, but registration is still open until September, 16th. Slots for poster submissions are also still available until registration closes. Our program includes lectures by Gernot Frenking, Stefan Grimme, Frank Neese, Markus Reiher, Peter Schwerdtfeger, Sason Shaik and other outstanding speakers. Further information and the complete list of speakers can be found via http://molmod2011.uni-hd.de We would be very pleased to welcome you in Heidelberg later this year. Best regards The Organization Committee, Peter Comba molmod2011(!)aci.uni-heidelberg.de From owner-chemistry@ccl.net Wed Aug 24 10:26:00 2011 From: "Vera Cathrine vera.cathrine|a|yahoo.com" To: CCL Subject: CCL:G: G09: SCRF error Message-Id: <-45320-110824085434-23334-x0TUxWh/hTUqmZQJGMO1GQ,server.ccl.net> X-Original-From: "Vera Cathrine" Date: Wed, 24 Aug 2011 08:54:31 -0400 Sent to CCL by: "Vera Cathrine" [vera.cathrine[a]yahoo.com] Dear All, During a state-specific SCRF calculation using G09 with following route (according to www.gaussian.com/g_tech/g_ur/k_scrf.htm) %chk=a1.chk #P B3LYP/6-31G(d) TD=(Read,NStates=6,Root=1) SCRF=(Solvent=Ethanol,StateSpecific,Read) Geom=Check Guess=Read Nosym Title Card Required -1 1 NonEq=write I got this strange error: No NMR shielding tensors so no spin-rotation constants. PCMU: Requested matrix not present on file. Error termination via Lnk1e in /home/vera/g09/l601.exe at Wed Aug 24 14:00:58 2011. Is there anybody have any idea what is going on here? Thanks Vera From owner-chemistry@ccl.net Wed Aug 24 11:01:01 2011 From: "Hamdy El Sheshtawy h.elsheshtawy,jacobs-university.de" To: CCL Subject: CCL: MP2 single points with such a small basis set? Message-Id: <-45321-110824093441-351-DhvkCYMZPYuc+pChcLNVDw[*]server.ccl.net> X-Original-From: Hamdy El Sheshtawy Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII"; format=flowed; delsp=yes Date: Wed, 24 Aug 2011 15:34:29 +0200 MIME-Version: 1.0 (Apple Message framework v936) Sent to CCL by: Hamdy El Sheshtawy [h.elsheshtawy=jacobs-university.de] Dear Dr. Robinson, Thank you for your kind comment, actually, I am doing my calculation with molecular iodine, which, 6-31G and 6-31G* do not support. unfortunately, if I used higher than this basis set, I also have problems with the convergence. Best Hamdy On Aug 24, 2011, at 2:19 PM, James Robinson jameschums|*|yahoo.com wrote: > > Sent to CCL by: "James Robinson" [jameschums]*[yahoo.com] > Dear Hamdy, > > Please acually think about what you are asking, is it really a good > idea to use MP2 with such a small basis set? Perhaps you might > consider 6-31G or 6-31G(d). Appropriate basis set selection for > calculations is a key consideration when one considers potential > errors in relation to the useful information to be gained from the > calculation. > > Regards > > Dr J J Robinson > Bioinformatician, Graz, Austria. > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/> > From owner-chemistry@ccl.net Wed Aug 24 11:36:01 2011 From: "Gustavo L.C. Moura gustavo.moura#ufpe.br" To: CCL Subject: CCL: Hints for Performing SORCI Calculations Message-Id: <-45322-110824104617-11083-Rvzsb2Isti43yk1KUovmsA(0)server.ccl.net> X-Original-From: "Gustavo L.C. Moura" Date: Wed, 24 Aug 2011 10:46:03 -0400 Sent to CCL by: "Gustavo L.C. Moura" [gustavo.moura-.-ufpe.br] Dear CCL Readers, I have been planning to use the Spectroscopy Oriented Configuration Interaction (SORCI) technique to calculate the electronic spectra of several closed-shell molecules. However, I have a few questions about using the SORCI technique. Someone once told me that, in a MRCI-type calculation, if you want to obtain the excitation energies of N states, you need to request N+2 or N+3 excited states in the calculation. Is this rule still valid in a SORCI calculation? I think that the calculation should run faster if I request fewer states. Is there an efficient rule to obtain the number of orbitals included in the CAS reference for the excited states? The idea of performing several calculations, increasing the number of orbitals in each calculation, for each molecule does not sound very appealing. My final question is about using Improved Virtual Orbitals (IVOs) to start the SORCI calculation. I am interested exclusively in the valence excited states of my molecules and I am planning to use a basis set with diffuse functions in my calculations. I was told that, in order to differentiate the valence excited states from the Rydberg states, all I need to do is to make sure that the dominant configuration involves an excitation to a valence unoccupied orbital. I am curious to know if, by using IVOs in my calculations, I will not be mixing some non-valence unoccupied orbitals within the valence unoccupied orbitals. Will such kind of mixing occur if I use IVOs? I really need to efficiently differentiate the valence excited states from the Rydberg ones. Thank you very much in advance. Sincerely yours, Gustavo L.C. Moura From owner-chemistry@ccl.net Wed Aug 24 12:10:00 2011 From: "Sayed Mes elsayed.elmes~!~yahoo.com" To: CCL Subject: CCL:G: Cutoff in Gaussian Message-Id: <-45323-110824104637-11416-ABF2GAhZuZHbPu87plEQGA__server.ccl.net> X-Original-From: "Sayed Mes" Date: Wed, 24 Aug 2011 10:46:34 -0400 Sent to CCL by: "Sayed Mes" [elsayed.elmes.:.yahoo.com] Dear CCL Society, What are the meaning of soft cutoff and hard cutoff in molecular mechanics, Gaussian code? Regards, Sayed From owner-chemistry@ccl.net Wed Aug 24 12:59:00 2011 From: "Abrash, Sam sabrash**richmond.edu" To: CCL Subject: CCL: MP2 single points with such a small basis set? Message-Id: <-45324-110824120036-21219-p7FUTe6n1wMQUtVU61RZpA() server.ccl.net> X-Original-From: "Abrash, Sam" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 24 Aug 2011 12:00:18 -0400 MIME-Version: 1.0 Sent to CCL by: "Abrash, Sam" [sabrash,,richmond.edu] You should use an effective core potential (ECP) basis set for iodine. Otherwise you'll get significant errors because of relativistic effects. Samuel A. Abrash Department of Chemistry University of Richmond Richmond, VA 23173 Phone: 804-289-8248 Fax: 804-287-1897 E-mail: sabrash[*]richmond.edu Web-page: http://www.richmond.edu/~sabrash "In 1893 Charles Hinton left Japan to become a mathematics instructor at Princeton University, where he invented a baseball-pitching machine that used gunpowder to propel the balls, like a cannon.  After several accidents, the device was abandoned and Hinton lost his job ..." Terry Pratchett, Ian Steward and Jack Cohen, The Science of Diskworld III -----Original Message----- > From: owner-chemistry+sabrash==richmond.edu[*]ccl.net [mailto:owner-chemistry+sabrash==richmond.edu[*]ccl.net] On Behalf Of Hamdy El Sheshtawy h.elsheshtawy,jacobs-university.de Sent: Wednesday, August 24, 2011 9:34 AM To: Abrash, Sam Subject: CCL: MP2 single points with such a small basis set? Sent to CCL by: Hamdy El Sheshtawy [h.elsheshtawy=jacobs-university.de] Dear Dr. Robinson, Thank you for your kind comment, actually, I am doing my calculation with molecular iodine, which, 6-31G and 6-31G* do not support. unfortunately, if I used higher than this basis set, I also have problems with the convergence. Best Hamdy On Aug 24, 2011, at 2:19 PM, James Robinson jameschums|*|yahoo.com wrote: > > Sent to CCL by: "James Robinson" [jameschums]*[yahoo.com] > Dear Hamdy, > > Please acually think about what you are asking, is it really a good > idea to use MP2 with such a small basis set? Perhaps you might > consider 6-31G or 6-31G(d). Appropriate basis set selection for > calculations is a key consideration when one considers potential > errors in relation to the useful information to be gained from the > calculation. > > Regards > > Dr J J Robinson > Bioinformatician, Graz, Austria. > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: http://server.ccl.net/chemistry/announcements/ > conferences/http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt