From chemistry-request@server.ccl.net Mon May 24 10:36:57 1999 Received: from argyle.richmond.edu (argyle.richmond.edu [141.166.97.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA06917 for ; Mon, 24 May 1999 10:36:56 -0400 Received: from Chem155.richmond.edu (ur060109.richmond.edu [141.166.60.109]) by argyle.richmond.edu (8.9.0/8.9.0) with SMTP id KAA09993; Mon, 24 May 1999 10:20:38 -0400 (EDT) Message-Id: <1.5.4.32.19990524142006.006a81ec@student.richmond.edu> X-Sender: jmiller5@student.richmond.edu X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 24 May 1999 10:20:06 -0400 To: help@gaussian.com, chemistry@ccl.net From: Jennifer Miller Subject: memory problems on gaussian computation Cc: sabrash@richmond.edu I have been trying to run an MP2 geometry optimization on HBr using Gaussian 94 and cc-pVTZ basis set. The job requests 65MW of memory, which is more than is available to me. I am unsure as to why this much memory is requested, as there are only 64 basis functions. Any help would be appreciated. The input file is included at the end of this message. Thanks -jen %Mem=54MW #P MP2=Stingy/Gen Opt gfinput IOP(6/7=3) 6D 10F HBr geometry optimization using cc-pVTZ basis set 0 1 H 0.00 0.00 -1.360676 Br 0.00 0.00 0.038876 Br 0 S 18 1.00 10639000.00000000 0.00000590 1593400.00000000 0.00004610 362610.00000000 0.00024220 102700.00000000 0.00102260 33501.00000000 0.00371130 12093.00000000 0.01197850 4715.90000000 0.03469270 1955.60000000 0.08912390 852.61000000 0.19345570 387.67000000 0.32090190 182.68000000 0.32992330 88.24500000 0.14941210 39.26300000 0.01499380 19.23400000 -0.00091650 9.40570000 0.00043800 4.16010000 -0.00023980 1.89950000 0.00007360 0.30114000 0.00002390 S 18 1.00 10639000.00000000 -0.00000190 1593400.00000000 -0.00001450 362610.00000000 -0.00007610 102700.00000000 -0.00032100 33501.00000000 -0.00117090 12093.00000000 -0.00379680 4715.90000000 -0.01123070 1955.60000000 -0.02992770 852.61000000 -0.07127060 387.67000000 -0.14031360 182.68000000 -0.20307630 88.24500000 -0.09609850 39.26300000 0.35580860 19.23400000 0.59217920 9.40570000 0.22159770 4.16010000 0.01376480 1.89950000 0.00083950 0.30114000 -0.00000850 S 18 1.00 10639000.00000000 0.00000070 1593400.00000000 0.00000570 362610.00000000 0.00003030 102700.00000000 0.00012750 33501.00000000 0.00046590 12093.00000000 0.00150960 4715.90000000 0.00448520 1955.60000000 0.01198350 852.61000000 0.02895710 387.67000000 0.05815660 182.68000000 0.08881330 88.24500000 0.04452440 39.26300000 -0.20603870 19.23400000 -0.51270170 9.40570000 -0.15093490 4.16010000 0.67892030 1.89950000 0.58176970 0.30114000 -0.01118250 S 18 1.00 10639000.00000000 -0.00000020 1593400.00000000 -0.00000180 362610.00000000 -0.00000930 102700.00000000 -0.00003910 33501.00000000 -0.00014280 12093.00000000 -0.00046280 4715.90000000 -0.00137500 1955.60000000 -0.00367840 852.61000000 -0.00889810 387.67000000 -0.01795290 182.68000000 -0.02757320 88.24500000 -0.01409530 39.26300000 0.06725610 19.23400000 0.17669280 9.40570000 0.05288610 4.16010000 -0.30759550 1.89950000 -0.47006580 0.30114000 0.69803410 S 1 1.00 0.60472000 1.00000000 S 1 1.00 0.12515000 1.00000000 P 11 1.00 8676.50000000 0.00043570 2055.90000000 0.00378150 666.23000000 0.02047820 253.10000000 0.07928340 106.12000000 0.21784730 47.24200000 0.38785850 21.82500000 0.35943500 9.96840000 0.11219950 4.51710000 0.00438740 1.99820000 0.00178090 0.28145000 0.00021220 P 11 1.00 8676.50000000 -0.00017480 2055.90000000 -0.00152630 666.23000000 -0.00833990 253.10000000 -0.03322030 106.12000000 -0.09541800 47.24200000 -0.18240260 21.82500000 -0.15583080 9.96840000 0.18678990 4.51710000 0.54277330 1.99820000 0.38733090 0.28145000 -0.00437840 P 11 1.00 8676.50000000 0.00004510 2055.90000000 0.00039640 666.23000000 0.00215550 253.10000000 0.00867200 106.12000000 0.02486800 47.24200000 0.04854720 21.82500000 0.03961560 9.96840000 -0.06057490 4.51710000 -0.18716990 1.99820000 -0.13777570 0.28145000 0.57608960 P 1 1.00 0.70988000 1.00000000 P 1 1.00 0.10204000 1.00000000 D 6 1.00 403.83000000 0.00147320 121.17000000 0.01267250 46.34500000 0.05804510 19.72100000 0.17051030 8.86240000 0.31859580 3.99620000 0.38450230 D 1 1.00 1.76360000 1.00000000 D 1 1.00 0.70619000 1.00000000 F 1 1.00 0.55150000 1.00000000 **** H 0 S 5 1.00 33.87 0.006068 5.095 0.045308 1.159 0.202822 0.3258 0.503903 0.1027 0.383421 S 1 1.00 0.3258 1.00 S 1 1.00 0.1027 1.00 P 1 1.00 1.407 1.00 P 1 1.00 0.388 1.00 D 1 1.00 1.057 1.00 **** From chemistry-request@server.ccl.net Mon May 24 10:52:33 1999 Received: from ChE.UDel.Edu (che.udel.edu [128.175.117.64]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA07258 for ; Mon, 24 May 1999 10:52:32 -0400 Received: from che.udel.edu (cognac.che.udel.edu [128.175.117.54]) by ChE.UDel.Edu (8.8.8/8.8.8) with ESMTP id KAA06153 for ; Mon, 24 May 1999 10:16:12 -0400 (EDT) Message-ID: <37496D55.A3DBF89@che.udel.edu> Date: Mon, 24 May 1999 10:19:47 -0500 From: Jeffery Klauda Organization: Univ. of Del. - Dept. of Chemical Eng. X-Mailer: Mozilla 4.08 (Macintosh; U; PPC) MIME-Version: 1.0 To: chemistry@server.ccl.net Subject: GAMESS Solvation Problems Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear all, I am trying to use PCM to do a geometry optimization of a large molecule (65 atoms, using 6-31G basis set, totally 277 basis functions) in water. The input file is attached in the following (except the coordinates of the solute because it is quite lenthy). The check run told me that everything should be OK. But when I ran it, I got this error message: WARNING : MAX NUMBER OF BASIS FUNCTIONS = 199 This error occurred soon after the 2-electrion gradient was calculated and then GAMESS terminated. The restriction of basis set size of GAMESS is 361 if dirscf=.false. or 2047 if dirscf=.true. It was odd that I got the above error message. Dose any one have the idea what's happening and how can I solve this problem? Thank you in advance. Jeff Klauda **********My Input File*********************************************** $contrl scftyp=rhf runtyp=hessian exetyp=run coord=unique units=angs nosym=1 maxit=90 inttyp=hondo icut=11 itol=30 $end $force method=numeric $end $system memory=40000000 timlim=50000 $end $basis gbasis=n31 ngauss=6 ndfunc=0 npfunc=0 diffsp=.false. diffs=.false. $end $guess guess=huckel $end $scf dirscf=.true. $end $pcm icomp=2 icav=0 tabs=298.15 irep=0 idp=0 solvnt=water wb=0.463478811 eta2=1.7689 rsolv=1.35 nesfp=1 icent=1 $end $newcav iptype=2 itsnum=540 rhow=0.998 pm=18.0 neval=8 $end $pcmcav xe(1)=0.002356 ye(1)=-0.006233 ze(1)=-0.121768 rin(1)=6.0 alpha(1)=1.1 $end $data ........OMITTED............ $end ******************************************************************* -- *************************************** Jeffery Klauda Ph.D. Canidate in Chemical Eng. University of Delaware 119 Colburn Lab Newark, DE 19702 Phone: (302) 831-6857 Fax: (302) 831-1048 *************************************** From chemistry-request@server.ccl.net Mon May 24 20:06:48 1999 Received: from mercury.chem.nwu.edu (root@mercury.chem.nwu.edu [129.105.116.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA12992 for ; Mon, 24 May 1999 20:06:47 -0400 Received: from chem.nwu.edu (mordecai.chem.nwu.edu [129.105.14.32]) by mercury.chem.nwu.edu (8.9.1/8.9.1) with SMTP id TAA04063 for ; Mon, 24 May 1999 19:03:27 -0500 (CDT) Date: Mon, 24 May 1999 19:03:27 -0500 (CDT) From: Gary Kedziora Message-Id: <199905250003.TAA04063@mercury.chem.nwu.edu> To: chemistry@ccl.net Subject: databases, archives, and perhaps XML repositories X-Status: N X-Mailer: Applixware 4.41 (1021.211.13) MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii; name="Body" Content-Transfer-Encoding: 7bit I would like to explore the idea of computational chemistry databases, and related issues. I know that the Ecce program is an interesting and useful interface to a database of quantum chemistry information. There have been other attempts to create standard archives, like Pople's proposed archival utility distributed with Gaussian. Is that still alive? Are there large repositories of such information? Can we get computational chemistry program developers to agree on a standard for disseminating information suitable for a database? Here is a proposal. We could create our own repositories of program output in XML (or some other suitable format) under the control of our HTML server. Then robot programs could be developed to go out and look for that information, retrieve it, and put it into a form suitable for a database. Programs like Ecce could interface the data. We would then have a huge collaboration by anybody who wants to participate by making their data visible to the WWW robot. This could be a very powerful tool. It would help educate us about other work in the field very quickly, and it would reduce redundant work. Of course there could be more direct ways of contributing data to a repository, but this is just an interesting idea that I hope stimulates a discussion. What is currently going on out there in terms of archives and databases? ____ Gary Kedziora // Department of Chemistry // Northwestern University email: kedziora@chem.nwu.edu//ph: (847)467-4857//fax: (847)491-7713