From owner-chemistry@ccl.net Sat Nov 9 06:00:00 2013 From: "gurpreetkaur::iisermohali.ac.in" To: CCL Subject: CCL:G: problem while running job Message-Id: <-49323-131109051944-4763-Go942pWPEeM5HAoEDcCZIA|-|server.ccl.net> X-Original-From: gurpreetkaur ~ iisermohali.ac.in Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Sat, 9 Nov 2013 15:49:33 +0530 MIME-Version: 1.0 Sent to CCL by: gurpreetkaur++iisermohali.ac.in Dear Jim, I have not tried that, i will see it. > > Sent to CCL by: "Jim Kress" [ccl_nospam:_:kressworks.com] > Did you try: > > http://www.gaussian.com/g_tech/1.htm > > ? > > Jim > > -----Original Message----- >> From: owner-chemistry+ccl_nospam==kressworks.com{:}ccl.net > [mailto:owner-chemistry+ccl_nospam==kressworks.com{:}ccl.net] On Behalf Of > gurpreetkaur-x-iisermohali.ac.in > Sent: Friday, November 08, 2013 4:30 AM > To: Kress, Jim > Subject: CCL:G: problem while running job > > > Sent to CCL by: gurpreetkaur^^iisermohali.ac.in Dear Dave Close, Thanks > for > your reply. I have done same type of calculations on a similar system, but > have never got this kind of error. I am using Gaussian09 on windows on a > computer with 16GB RAM, 500GB hard disk and i5 processor. > >> >> Sent to CCL by: "Close, David M." [CLOSED*mail.etsu.edu] >> Gurpreet: >> What this message is telling you is that the MP2 calculations take >> an enormous amount of temporary disk space during the calculations. >> You can see in the error message that you have exceeded this limit. >> You do not say what program you are using, or what type of computer >> you are using. This problem has been discussed on the CCL list. The >> solution depends on the software and the hardware. >> Regards, Dave Close. >> >> -----Original Message----- >>> From: owner-chemistry+closed==etsu.edu:-:ccl.net >>> [mailto:owner-chemistry+closed==etsu.edu:-:ccl.net] On Behalf Of >>> Gurpreet Kaur gurpreetkaur],[iisermohali.ac.in >> Sent: Tuesday, November 05, 2013 6:43 AM >> To: Close, David M. >> Subject: CCL: problem while running job >> >> >> Sent to CCL by: "Gurpreet Kaur" [gurpreetkaur-.-iisermohali.ac.in] >> Disk-based method using OVN memory for 8 occupieds at a time. >> Estimated scratch disk usage= 1778589824 words. >> Actual scratch disk usage= 1651100800 words. >> JobTyp=1 Pass 1: I= 1 to 8 NPSUse= 4 ParTrn=T ParDer=T DoDerP=F. >> BNAloc error: IScrX=19998 has length= 992742400 needs 993564672. >> LAS= 658358400 NZItms= 658358400 IntFul= -1 >> NCl= 6 LBuc= 1048064 NBucs= 942 >> NDBuc= 698708 LASCl= 658358400 NPass= 1 >> LW1= 115941800 LW2= 132756630 >> Error termination via Lnk1e in C:\G09W\l906.exe at Tue Nov 05 >> 16:12:52 2013. >> >> This message is appearing when I am trying to calculate single point >> energy, My input file is >> %nprocshared=4 >> %mem=1GB >> # mp2/6-31+g(d) geom=connectivity counterpoise=2 >> output=wfnhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.cc >> l.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txthttp://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 Sat Nov 9 20:00:00 2013 From: "Hamid Shojaei Shojaei81..gmail.com" To: CCL Subject: CCL: Differences between theoretical and experimental torsion angles Message-Id: <-49324-131109195801-19472-c5Z40KlQz1StAHXubqT1RA * server.ccl.net> X-Original-From: "Hamid Shojaei" Date: Sat, 9 Nov 2013 19:58:00 -0500 Sent to CCL by: "Hamid Shojaei" [Shojaei81-#-gmail.com] Dear All, I do some structural calculations but I see big differences between theoretical and experimental torsion angles. Torsion angle Experimental Theoretical N(2)C(2)C(3)C(8) 175.1 -175.965 O(1)C(2)C(3)C(4) 178.94 -177.005 C(8)C(3)C(4)N(3) 177.0 179.837 C(2)C(3)C(4)C(5) 178.73 -177.808 C(31)N(3)C(4)C(3) 174.2 169.686 C(4)N(3)C(31)C(32) 91.0 138.193 Any idea explaining such a differences is highly appreciated. From owner-chemistry@ccl.net Sat Nov 9 21:48:00 2013 From: "Susi Lehtola susi.lehtola _ alumni.helsinki.fi" To: CCL Subject: CCL: Differences between theoretical and experimental torsion angles Message-Id: <-49325-131109212841-21159-tUGsUc0aUSw9eHcYF7bTbA++server.ccl.net> X-Original-From: Susi Lehtola Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Sun, 10 Nov 2013 04:28:33 +0200 Mime-Version: 1.0 Sent to CCL by: Susi Lehtola [susi.lehtola^alumni.helsinki.fi] On Sat, 9 Nov 2013 19:58:00 -0500 "Hamid Shojaei Shojaei81..gmail.com" wrote: > > Sent to CCL by: "Hamid Shojaei" [Shojaei81-#-gmail.com] > Dear All, > > I do some structural calculations but I see big differences between theoretical > and experimental torsion angles. > > Torsion angle Experimental Theoretical > N(2)C(2)C(3)C(8) 175.1 -175.965 > O(1)C(2)C(3)C(4) 178.94 -177.005 > C(8)C(3)C(4)N(3) 177.0 179.837 > C(2)C(3)C(4)C(5) 178.73 -177.808 > C(31)N(3)C(4)C(3) 174.2 169.686 > C(4)N(3)C(31)C(32) 91.0 138.193 > > > Any idea explaining such a differences is highly appreciated. You don't mention anything about the level of theory or the basis set used, which would be paramount to determine if your calculations are correct. Also knowing something about the system could be of used. But, there's probably a very simple explanation - you are really comparing two different systems: the experiment and calculations are on two different conformers. Redo the structural optimization, but change the starting point to be more similar to the experimental geometry. -- --------------------------------------------------------------- Mr. Susi Lehtola, PhD Research Associate susi.lehtola.++.alumni.helsinki.fi Department of Applied Physics http://www.helsinki.fi/~jzlehtol Aalto University Finland --------------------------------------------------------------- Susi Lehtola, FT Tutkijatohtori susi.lehtola.++.alumni.helsinki.fi Fysiikan laitos http://www.helsinki.fi/~jzlehtol Aalto-yliopisto --------------------------------------------------------------- From owner-chemistry@ccl.net Sat Nov 9 23:11:01 2013 From: "Hugo Alejandro Jimenez Vazquez hjimenez[*]woodward.encb.ipn.mx" To: CCL Subject: CCL: Differences between theoretical and experimental torsion angles Message-Id: <-49326-131109230858-20895-Mif6ZI/QvI0XIWDpybNvxw,server.ccl.net> X-Original-From: Hugo Alejandro Jimenez Vazquez Content-ID: Content-Type: MULTIPART/MIXED; BOUNDARY="-862666845-1686960974-1384055120=:5311" Date: Sat, 9 Nov 2013 21:51:25 -0600 (CST) MIME-Version: 1.0 Sent to CCL by: Hugo Alejandro Jimenez Vazquez [hjimenez^_^woodward.encb.ipn.mx] This message is in MIME format. The first part should be readable text, while the remaining parts are likely unreadable without MIME-aware tools. ---862666845-1686960974-1384055120=:5311 Content-Type: TEXT/PLAIN; CHARSET=ISO-8859-1; format=flowed Content-Transfer-Encoding: QUOTED-PRINTABLE Content-ID: To be sincere, I do not see those "big differences" you mention. If you=20 take into account that the negative angles can be converted to positive by= =20 adding 360, what you have is: 175.1 vs. 184.0 178.9 vs. 183.0 177.0 vs. 179.8 178.7 vs. 182.2 174.2 vs. 169.7 91.0 vs. 138.2 At least for me, only the values for the last angle differ by a more than= =20 reasonable amount; out of all the others, the first one differs the most,= =20 by less than 10=B0. I have no idea about what your molecule looks like. In addition, you do=20 not mention how you got the experimental values, but I would assume they=20 came from an X-ray diffraction structure. You should be aware that the=20 gas phase structure (from the calculations) does not necessarily have to=20 be exactly the same as the structure in the crystal. In the solid phase=20 the geometry is influenced by nonbonded interactions with all the=20 neighbouring molecues which might lead to a slight or severe changes with= =20 respect to the gas phase structure, particularly in floppy molecules. The gas phase geometry obtained through calculation also depends on the=20 level of theory employed, something that you do not mention either. Regards, --- Hugo A. Jimenez Vazquez hjimenez(a)woodward.encb.ipn.mx Departamento de Quimica Organica ENCB-IPN Mexico On Sat, 9 Nov 2013, Hamid Shojaei Shojaei81..gmail.com wrote: > > Sent to CCL by: "Hamid Shojaei" [Shojaei81-#-gmail.com] > Dear All, > > I do some structural calculations but I see big differences between theor= etical > and experimental torsion angles. > > Torsion angle=09 Experimental=09Theoretical > N(2)C(2)C(3)C(8)=09 175.1=09 -175.965 > O(1)C(2)C(3)C(4)=09 178.94=09 -177.005 > C(8)C(3)C(4)N(3)=09177.0 179.837 > C(2)C(3)C(4)C(5)=09 178.73=09 -177.808 > C(31)N(3)C(4)C(3)=09 174.2=09 169.686 > C(4)N(3)C(31)C(32)=09 91.0=09 138.193 > > > Any idea explaining such a differences is highly appreciated. > > > ---862666845-1686960974-1384055120=:5311--