From chemistry-request@server.ccl.net Mon Jul 15 10:34:32 2002 Received: from ramana.chem.yale.edu ([130.132.25.77]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6FEYTr09284 for ; Mon, 15 Jul 2002 10:34:32 -0400 Received: from localhost (mao@localhost) by ramana.chem.yale.edu (8.9.1/8.9.1) with SMTP id KAA194869 for ; Mon, 15 Jul 2002 10:34:29 -0400 (EDT) Date: Mon, 15 Jul 2002 10:34:28 -0400 (EDT) From: Fenglou Mao To: chemistry@ccl.net Subject: Midas problem in RedHat7.2 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, all, Midas exit with message below: unable to find application's icon widget Did anyone meet it and solve it? Thanks a lot. ------------------------ Fenglou Mao Chemistry Department, Yale University, New Haven, CT. From chemistry-request@server.ccl.net Mon Jul 15 12:04:37 2002 Received: from web11105.mail.yahoo.com ([216.136.131.152]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g6FG4br12098 for ; Mon, 15 Jul 2002 12:04:37 -0400 Message-ID: <20020715160436.77280.qmail@web11105.mail.yahoo.com> Received: from [137.158.131.180] by web11105.mail.yahoo.com via HTTP; Mon, 15 Jul 2002 17:04:36 BST Date: Mon, 15 Jul 2002 17:04:36 +0100 (BST) From: =?iso-8859-1?q?Jeff=20C?= Subject: AIM Study with G98 To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="0-629597109-1026749076=:75972" Content-Transfer-Encoding: 8bit --0-629597109-1026749076=:75972 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Content-Disposition: inline Hi, I am currently performing some of the AIM studies with G98. Some of my calculations were terminated without giving any apparent reason. But the density Laplacian and the ellipticity were obtained. I am really not sure what the problem is. Furthermore, are the density Laplacian and the ellipticity reliable? Can anyone out there please help me out. (See the last few lines of the problematic ".log" file attached below). Thank you kindly Jeff __________________________________________________ Do You Yahoo!? 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LS0tLS0tLS0tLQoKICAxNyBhdHRyYWN0b3JzIC0gIDE3IGJvbmQgcG9pbnQo cykgKyAgIDEgcmluZyBwb2ludChzKSAtICAgMCBjYWdlIHBvaW50KHMpID0g MQoK --0-629597109-1026749076=:75972-- From chemistry-request@server.ccl.net Mon Jul 15 19:58:55 2002 Received: from smtp1.dti.ne.jp ([202.216.228.36]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g6FNwsv32714 for ; Mon, 15 Jul 2002 19:58:54 -0400 Received: from b159504364 (PPP414.fukuoka-ip.dti.ne.jp [211.132.93.164]) by smtp1.dti.ne.jp (3.07) with SMTP id g6FNwimg016846 for ; Tue, 16 Jul 2002 08:58:49 +0900 (JST) Message-ID: <005301c22c5b$8ab8ad00$a45d84d3@b159504364> From: "Telkuni" To: Subject: Counterpoise on G98W Date: Tue, 16 Jul 2002 08:58:39 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.50.4133.2400 X-MimeOLE: Produced By Microsoft MimeOLE V5.50.4133.2400 Dear CCLers, I had written input file with counterpoise correction for hydrogen bonded molecules Melamine and Cyanuric acid on Gaussian98W. (Please see below. In this case, Melamine was moved.) The result was incomplete, because there was the message from Gaussian: Error termination request processed by link 9999. Error termination via Lnk1e in C:\G98W\l9999.exe. Job cpu time: 1 days 5 hours 51 minutes 56.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 5 Scr= 1. I hope to complete the calculation. Last week, I asked Gaussian Inc to send the solution. They said: " The current revision of Gaussian, A.11, contains a new keyword (Counterpoise) that includes a method for such an optimization.", and they recommend a paper: S. Simon, M. Duran, and J.J. Dannenberg, J. Chem. Phys. 105 (24) 1996, p11024. But my Gaussian version is A.7, and the paper's method needs to add Fortran code (I'm not good at programming...) So, I sent this question. Any comments and suggestions, I will appreciate. Thanks in advance. =============== The input file ========================= #T B3LYP/6-31G Opt Massage Counterpoise: Melamine moved 0,1 N 0.0000 0.0000 0.0000 C 1.4075 0.0000 0.0000 O 2.0538 1.0642 0.0000 N 2.0550 -1.2493 -0.0035 C 1.3437 -2.4649 -0.0061 O 1.9572 -3.5524 -0.0130 N -0.0585 -2.4112 -0.0033 N -1.6015 -4.9427 -0.0477 C -0.9907 -6.1890 -0.1209 N 0.3882 -6.2236 -0.1246 N -1.6586 -7.4034 -0.1880 C -3.0432 -7.3035 -0.1756 N -3.7627 -8.4812 -0.2467 N -3.7660 -6.1208 -0.1001 C -2.9906 -4.9724 -0.0277 N -3.6533 -3.7671 0.0912 C -0.7516 -1.1908 -0.0035 O -1.9995 -1.1471 -0.0085 H -0.4800 0.8736 0.0040 H -0.5875 -3.2796 -0.0047 H 3.0515 -1.2752 0.0005 H -3.2875 -9.3458 -0.3017 H -4.7504 -8.4558 -0.2382 H 0.9155 -5.3844 -0.0906 H 0.8517 -7.0942 -0.1949 H -4.6411 -3.7526 0.0392 H -3.1493 -2.9129 0.0702 8 Nuc 0.0 <--Start of Melamine's part 9 Nuc 0.0 10 Nuc 0.0 11 Nuc 0.0 12 Nuc 0.0 13 Nuc 0.0 14 Nuc 0.0 15 Nuc 0.0 16 Nuc 0.0 22 Nuc 0.0 23 Nuc 0.0 24 Nuc 0.0 25 Nuc 0.0 26 Nuc 0.0 27 Nuc 0.0 <--End of Melamine's part =============== End of input ========================= -------------------------------------------------- Telkuni Tsuru Kyushyu Electronic Technology and Research telkuni@venus.dti.ne.jp --------------------------------------------------