From chemistry-request@server.ccl.net Sun Dec 19 16:43:58 1999 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA06136 for ; Sun, 19 Dec 1999 16:43:57 -0500 Received: from ccshst01 (ccshst01.cs.uoguelph.ca [131.104.96.81] (may be forged)) by ccshst09.cs.uoguelph.ca (8.9.3/8.9.3) with SMTP id PAA14854; Sun, 19 Dec 1999 15:39:26 -0500 (EST) Date: Sun, 19 Dec 1999 15:39:26 -0500 (EST) From: WeiQuan Tian X-Sender: wtian@ccshst01 To: help@gaussian.com cc: chemistry@ccl.net Subject: Need help for Gau98 In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I met a problem on self-define mode of DFT in Gaussian. My input: # Gen IOP(5/42=908,5/45=5000500,5/46=5000500,5/47=8101000) fre geo=che c gue=rea The following is Overlays: 1/10=4,29=2,30=1,38=1/1,3; 2//2; 3/5=7,11=9,25=1,30=1/1,2,3; 4/5=1/1; 5/5=2,42=908,45=5000500,46=5000500,47=8101000/2; 8/6=4,11=11/1; 10/13=10/2; 11/6=2,8=1,9=11,15=111,16=11/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Molecular specification(optimized geometry with the same setting): 0,3 C,0,-0.6797086538,0.3466064563,0. C,0,-0.6446049364,-1.0768332185,0. O,0,1.3527901419,0.73265852,0. H,0,-0.8611466217,0.9307678546,-0.9683965487 H,0,-0.8611466217,0.9307678546,0.9683965487 H,0,-0.5770731757,-1.6707216482,0.9763913533 H,0,-0.5770731757,-1.6707216482,-0.9763913533 The error message: ...... 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 2.24D-13 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. G2DrvN: will do 7 atoms at a time, making 1 passes doing MaxLOS=2. Cannot form Fock matrix or do polarizability with DFT. Error termination via Lnk1e in /usr/local/g98/l1110.exe. Job cpu time: 0 days 0 hours 4 minutes 16.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 6 Scr= 1 [ 0 (302609)]: segv (11). code 14, pc 0xda7a37c, vaddr 0xdaae934, alt-sp 0x10927 db0 IOT Trap If this problem was caused by polarizability calculations, how can I avoid such step (through IOPs)? If by Fock matrix ( I guess it's not this, since in the optimization the force field was calculated invoked by calcfc), what can I do? Thanks a lot for any suggestion! Merry Christmas and have a great 2000! Wei Quan Tian Univ. of Guelph From chemistry-request@server.ccl.net Sun Dec 19 16:48:02 1999 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA06202 for ; Sun, 19 Dec 1999 16:48:02 -0500 Received: from mail.chem.tamu.edu ([165.91.70.5]) by mail.chem.tamu.edu (Netscape Messaging Server 3.62) with ESMTP id 250 for ; Sun, 19 Dec 1999 13:47:14 -0600 Message-ID: <385D44C2.5BF693B9@mail.chem.tamu.edu> Date: Sun, 19 Dec 1999 14:49:06 -0600 From: "Ping Lin" X-Mailer: Mozilla 4.7 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: CCL Subject: CCL: looking for banchmarks on programs running multiconfiguration methods Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear All, I am looking for some benchmark information on different programs running multiconfiguration methods. The methods are MCSCF(CASSCF), MRCI, and CASPT2, et al. The programs I know include MOLCAS, MOLPRO, DALTON, COLUMBUS, GAMESS-US, GAMESS-UK. I want to do some calculations with these methods, but I do not know which one performs best. Any suggestion or information are welcomed. I will summarize. Thanks, -- Ping Lin -- Department of Chemistry, Texas A&M University College Station, TX 77843-3255 Home Phone: (409)862-9547 Work Phone: (409)845-8400