From owner-chemistry&$at$&ccl.net Tue Mar 28 15:47:00 2006 From: "Yu Adam Zhang yzhang[]chem.ubc.ca" To: CCL Subject: CCL:G: question about Gaussian03 PCM calculation Message-Id: <-31345-060328140927-6064-AnVNV+5trXLYwL7m4mI6kA-#-server.ccl.net> X-Original-From: "Yu Adam Zhang" Date: Tue, 28 Mar 2006 14:09:24 -0500 Sent to CCL by: "Yu Adam Zhang" [yzhang[-]chem.ubc.ca] hi, all I want to do some pcm calculations with Gaussian03. As many people complained on ccl, my opt calculation failed. Once I learned from one post on ccl that specifying the molecular cavity might help (using scrf=(read,...) and an additional input line). So I wrote my input file as following: %mem=500mb %nproc=2 b3lyp/6-31g** scrf=(pcm,solvent=h2o,read) opt title 0 1 C C 1 B1 .. ... D32 -1.25323616 D33 -121.20303534 end of molecular geometry specification RADII=UAKS (blank line) (end of input file) but this input file didn't work:(. It always gave a error message like: ...... Using the following non-standard input for PCM: 1 2 1.5 5 1.0 9 1.0 ------------------------------------------------------------------------------ The following wrong keyword(s) have been found: 1.0 ------------------------------------------------------------------------------ Error termination via Lnk1e in /usr/apps/g03_c02/g03/l301.exe at Mon Mar 27 17:26:26 2006. ...... What can I do to get out of mistake? Thank you very much if you can give me hand! Yu