From owner-chemistry@ccl.net Mon Dec 10 09:34:00 2007 From: "Jennifer Clare Brookes ucapjcb/a\ucl.ac.uk" To: CCL Subject: CCL:G: Not enough memory in AlgDDF- Gaussian error Message-Id: <-35794-071210090416-6204-pa7anqTfydlIpDF1z2N/dA-,-server.ccl.net> X-Original-From: "Jennifer Clare Brookes" Date: Mon, 10 Dec 2007 09:04:12 -0500 Sent to CCL by: "Jennifer Clare Brookes" [ucapjcb|*|ucl.ac.uk] Hi all, Using Gaussian 03 I am trying to calculate the vibrational modes of Javanol- this is the input file: %chk=Javanol2 # B3LYP/6-31** SCF=Tight Integral(Grid=UltraFine) SCF=Tight Opt=Tight Density=Current Pop=Full freq iop(5/13=1) Input file for Javanol, tight opt, population analysis + freq 0 1 C 2.036297 0.745142 0.080947 C 3.218726 -0.258490 -0.146293 C 2.658524 -1.670905 -0.121541 C 1.158531 -1.595489 0.154804 C 0.760675 -0.138958 -0.186310 C -0.546066 0.341160 0.464793 C -1.764045 -0.435059 -0.008394 C -3.173846 0.120243 0.020569 C -4.280201 -0.864637 0.362940 C -3.457451 1.536463 0.492528 C 2.066022 1.356762 1.497927 C 2.066593 1.911716 -0.925699 C 4.351232 0.107308 -1.088198 O -5.533214 -0.519920 -0.220469 C 3.567025 -1.205097 0.986732 C -2.464419 -0.093887 -1.306543 H 3.026998 -2.422527 -0.815521 H 0.599895 -2.314419 -0.452660 H 0.933722 -1.831685 1.204491 H 0.608527 -0.111039 -1.274879 H -0.468374 0.254575 1.556940 H -0.685462 1.407164 0.250982 H -1.702896 -1.501997 0.204765 H -4.457157 -0.876437 1.444712 H -3.974332 -1.882131 0.069642 H -4.455241 1.840076 0.162069 H -2.737152 2.259628 0.102242 H -3.437997 1.598212 1.587374 H 1.301898 2.133174 1.608822 H 3.039213 1.821392 1.689605 H 1.894730 0.618076 2.285486 H 2.938591 2.556935 -0.775457 H 1.175586 2.537707 -0.804526 H 2.080653 1.559205 -1.961441 H 4.911161 0.980080 -0.731010 H 3.998965 0.330306 -2.100460 H 5.060959 -0.722707 -1.165607 H -5.385522 -0.443276 -1.173268 H 3.138654 -1.066452 1.974704 H 4.585461 -1.584990 1.005060 H -2.782950 -0.907206 -1.955143 H -2.127818 0.790063 -1.842729 The calculation meets the cinvergence criteria on the basis of negligible forces, but when it does the freq calculation the ouput file terminates with: Inverted reduced A of dimension 694 with in-core refinement. Not enough memory in AlgDDF. Error termination via Lnk1e in /homes/jcb/NEW_Gaussian2/gaussian/g03/l1002.exe Please, does anybody know what the problem/solution is? Many thanks Jenny From owner-chemistry@ccl.net Mon Dec 10 11:48:00 2007 From: "Rob Paton rsp25~~cam.ac.uk" To: CCL Subject: CCL: ECPs in Jaguar Message-Id: <-35795-071210114706-11821-I9k0TlgvhHkWJmFztNg5VQ-x-server.ccl.net> X-Original-From: "Rob Paton" Date: Mon, 10 Dec 2007 11:47:02 -0500 Sent to CCL by: "Rob Paton" [rsp25]~[cam.ac.uk] Hello all, I optimized MeOH at the 6-31G** level and also using the LACVP** basis set in Jaguar, which I presumed would give the same result, since all the atoms are second row elements. However, the LACVP** job claims to use two fewer basis functions (48 rather than 50) and gives a higher energy than at 6-31G** job. Is there a difference in the number of d-polarisation functions (i.e. 5 rather than 6) implemented in LACVP? This would explain the loss of two basis functions... Otherwise, where did they go? Many Thanks, Rob Paton From owner-chemistry@ccl.net Mon Dec 10 15:31:00 2007 From: "Ibrahim Moustafa I.moustafa%a%psu.edu" To: CCL Subject: CCL: How to convert from binary tape21 file to adf input file Message-Id: <-35796-071210134816-16584-rJ6uWjhxiWd+5G17dcRIog!^!server.ccl.net> X-Original-From: "Ibrahim Moustafa" Content-Language: en-us Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 10 Dec 2007 11:04:45 -0500 MIME-Version: 1.0 Sent to CCL by: "Ibrahim Moustafa" [I.moustafa]|[psu.edu] Dear CCL owner, The following e-mail is bombarding me for a week now. It is the same e-mail sent in the same day Dec. 3rd.=20 It could be some problem with the CCL server!=20 I'm not sure if others out there noticed this problem or not. Would it possible for the CCL owner to check for this problem, = please. Thanks, Ibrahim =20 -----Original Message----- > From: owner-chemistry-.-ccl.net [mailto:owner-chemistry-.-ccl.net]=20 Sent: Tuesday, December 04, 2007 3:23 AM To: Moustafa, Ibrahim M Subject: CCL: How to convert from binary tape21 file to adf input file Sent to CCL by: Marcel Swart [marcel.swart[*]icrea.es] You will need the TAPE21 file for each fragment that you want to use, and specify the name of the file in the FRAGMENTS block. For more info, see the online user manual (www.scm.com) or ask the people at SCM (support..scm.com). On Dec 3, 2007, at 3:17 PM, Senthil Nathan zenthil03]_[yahoo.co.in =20 wrote: > > Sent to CCL by: "Senthil Nathan" [zenthil03*yahoo.co.in] > > Dear CCLres anyone of you tell me answers for the following questions. > > 1. In ADF windows version how to convert from TAPE21 file to ADF =20 > input file for fragment analysis? > 2.Is it possible to attach directely TAPE21 file to fragment file =20 > for fragment analysis? > > please answer me > Thank you > > regards by > senthilnathan > > > > -=3D This is automatically added to each message by the mailing =20 > script =3D- > To recover the email address of the author of the message, please =20 > change> Conferences: http://server.ccl.net/chemistry/announcements/=20 > conferences/ > > Search Messages: http://www.ccl.net/htdig (login: ccl, Password: =20 > search)> > =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=3D=3D dr. Marcel Swart ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart..icrea.es marcel.swart..udg.edu web http://www.icrea.es/pag.asp?id=3DMarcel.Swart http://iqc.udg.edu/~marcel =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=3D=3D -=FFhis is automatically added to each message by the mailing script = =FFhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20Search Messages: http://www.ccl.net/htdig (login: ccl, Password: = search)http://www.ccl.net/spammers.txt