From chemistry-request@ccl.net Wed May 13 12:12:23 1992 Date: Wed, 13 May 1992 10:31:08 -0400 (EDT) From: HERMAN@ULNA.BWH.HARVARD.EDU Subject: SGI phone number To: chemistry@ccl.net Status: RO The SGI customer support number is 1-800-800-4SGI. Lee H. From chemistry-request@ccl.net Wed May 13 12:33:59 1992 Date: Wed, 13 May 92 16:55:10 CET From: dufner@ws06.pc.chemie.th-darmstadt.de (Hagen Dufner) Subject: g90 error To: chemistry@ccl.net Status: RO hello, i have a problem with the restart option of g90 during a direct SCF run. The program always terminates with an error. I don't no why??? thanks in advance h.dufner and g. frantz 1Entering Gaussian System, Link 0=g90 Initial command: /home/u7/software/g90/l1.exe /home/u7/software/tmpdir/g90-25672.int-inp -scrdir /home/u7/software/tmpdir 1Entering Link 1 = /home/u7/software/g90/l1.exe PID= 25674. ************************************************* Gaussian 90: Fujitsu-VP-Unix-G90RevJ 24-Sep-1991 13-May-1992 ************************************************* %mem=3000000 %chk=/home/da_th/dc84/gau90/chk/testa.chk ----------------------------------------- #P scf=restart direct geom=check prop=efg ----------------------------------------- 1/29=10002/1; 2/10=1,12=2/2; 3/11=9,25=1,30=1/1,2,3; 4/5=7/1; 5/5=2,32=1/2; 6/7=2,8=2,9=2,10=2,14=1,19=1,28=1/1,2; 99/5=1,9=1/99; Leave Link 1 at 16:01:04 13-MAY-1992 , MaxMem= 3000000 cpu: 0.9 (Enter /home/u7/software/g90/l101.exe) ----------------------------------------------- Quadromere + 3*(R=3.0 A),sto-3g, DIP, POP, ELFG ----------------------------------------------- FILEIO OPERATION ON NON-EXISTANT FILE. FILEIO: IOPER= 2 IFILNO(1)=-20507 LEN= 2801 IPOS= 0 Q= 5941920 dumping /fiocom/, unit = 1 nfiles = 14 sizext = 524288 winblk = 512 defal = t lstwrd = 524288 number 0 501 502 503 598 991 992 base 20480 5120 7168 11776 9728 6144 5632 end 524288 5167 9418 20176 9729 6965 5637 end1 524288 5632 9728 20480 10240 7168 6144 wr pntr 20480 5120 9218 11776 9728 6144 5632 rd pntr 20480 5120 7168 11776 9728 6965 5632 number 993 994 995 996 997 998 999 base 4608 512 4096 1536 2048 1024 10240 end 4618 542 4106 1561 3852 1074 11592 end1 5120 1024 4608 2048 4096 1536 11776 wr pntr 4608 512 4096 1536 2048 1024 10240 rd pntr 4618 542 4106 1561 3852 1074 10241 dumping /fiocom/, unit = 2 nfiles = 6 sizext = 0 winblk = 512 defal = f lstwrd = 65024 number 0 506 508 522 634 997 base 64644 2331 512 39332 39556 527 end 65024 39332 527 39556 64644 2331 end1 65024 39332 527 39556 64644 2331 wr pntr 64644 2331 512 39332 39556 527 rd pntr 64644 2331 512 39332 39556 2331 error termination in ntrerr, iop = -1 +---------------------------------------+-----------------------------------+ | Hagen Dufner | TH Darmstadt, PC I | | | Petersenstr 20 | | Ab initio calculations on Zeolites | 6100 Darmstadt, FRG | | | Phone: (+int) 6151 162798 | | | Fax: (+int) 6151 164298 | +---------------------------------------+-----------------------------------+ | Network : | | | +---------------------------------------------------------------------------+ From chemistry-request@ccl.net Wed May 13 14:53:48 1992 Date: Wed, 13 May 92 12:28:39 EDT From: desmarai@ERE.UMontreal.CA (Desmarais Normand) Subject: STO-ATOM-SCF To: CHEMISTRY@ccl.net (Comp.Chem.List Group) Status: RO Hello! I'm looking for an atomic STO SCF program. Any suggestions? Available platforms are either Unix/SGI or DOS/386. Please be as specific as you can in your references. Thanks! Normand Desmarais, graduate student Electronic Mail: desmarai@tornade.ere.umontreal.ca From chemistry-request@ccl.net Wed May 13 16:15:01 1992 Date: Wed, 13 May 1992 12:36 CST From: C1790@slvaxa.umsl.EDU Subject: NEED PHONE NUMBER FOR CRAY, INC. To: CHEMISTRY@ccl.net Status: RO DEAR FRIENDS, CAN SOMEONE HELP ME FIND THE PHONE NUMBER FOR CRAY, INC., IN EAGAN (SP?) MINNESOTA? I'M TRYING TO GET IN TOUCH WITH ERIC WIMMER THERE. THANKS, BILL WELSH (C1790@UMSLVAXA). From chemistry-request@ccl.net Wed May 13 18:50:01 1992 Date: Wed, 13 May 1992 16:24:10 -0400 (EDT) From: HERMAN@ULNA.BWH.HARVARD.EDU Subject: SCF program To: chemistry@ccl.net Status: RO Normand - Get in touch with QCPE (Quantum Chemistry Program Exchange) at the University of Indiana. They are a public domain repository of a great deal of software, including a number of SCF methods. Otherwise, you can geta GAUSSIAN from Carnegie Mellon U. in Pittsburgh. Lee H. From chemistry-request@ccl.net Wed May 13 19:29:17 1992 Date: Wed, 13 May 1992 16:55 -0500 From: Katrina Werpetinski Subject: 3D numerical integration To: chemistry@ccl.net Status: RO Some code I am trying to debug does a numerical integration by evaluating 26 spherical points at each point on a radial grid. I'm not sure 26 points is sufficient since I'm running into some big antisymmetries where there should be symmetries. Can anyone give me the info on a larger spherical grid or point me to the correct literature? Katrina werpetin@ecs.umass.edu