From chemistry-request %-% at %-% 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: at :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 %-% at %-% venus.dti.ne.jp --------------------------------------------------