From owner-chemistry@ccl.net Thu Jan 29 07:23:01 2009 From: "Raj S r.subramanian:+:ipc.uni-stuttgart.de" To: CCL Subject: CCL: asym20 Message-Id: <-38524-090129072133-7689-11RZJJerPUbYnNTGkiYBTw###server.ccl.net> X-Original-From: "Raj S" Date: Thu, 29 Jan 2009 07:21:29 -0500 Sent to CCL by: "Raj S" [r.subramanian(0)ipc.uni-stuttgart.de] Dear ccl users, I am searching for ASYM20 package for normal coordinate analysis (no. of atoms 120)..Is there any one here have this package kindly send me a copy. thanks, raj. From owner-chemistry@ccl.net Thu Jan 29 09:20:00 2009 From: "Chun Li chun * physik.uni-kl.de" To: CCL Subject: CCL:G: Using Oniom to combine SAC-CI and HF Message-Id: <-38525-090129053821-29319-fzYkB2w7oYhv4v55sza02A(0)server.ccl.net> X-Original-From: "Chun Li" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Thu, 29 Jan 2009 11:01:17 +0100 MIME-Version: 1.0 Sent to CCL by: "Chun Li" [chun() physik.uni-kl.de] Dear all, Is there anyone who has experiences in Oniom calculation in Gaussian? I tried to use the keyword Oniom to combine SAC-CI (high level) and HF (low level) methods. But the SAC-CI calculation stopped just before perturbation selection start, that is, after L804 and before L923, with the following error message in the end of the log file: Leave Link 804 at Wed Jan 28 13:08:01 2009, MaxMem= 2013265920 cpu: 0.3 (Enter /zdisk/soft/ab-initio/g03root/g03/l923.exe) FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)= -734 Len= 80 IPos= 0 Q=***************** I wonder what the problem is. Could anyone give me some ideas? Thank you in advance! Best regards, Chun ------------------------------------------------------------------ Dr. LI, Chun Department of Physics Kaiserslautern University of Technology PO Box 3049 D-67653 Kaiserslautern Germany E-mail: chun : physik.uni-kl.de Tel: +49 631 205 4978 Fax: +49 631 205 3907 ------------------------------------------------------------------