From owner-chemistry.,at,.ccl.net Mon Feb 5 12:00:00 2007 From: "Shobe, David David.Shobe::sud-chemie.com" To: CCL Subject: CCL:G: Error when writing wfn on gaussian 03 Message-Id: <-33527-070205114202-16736-ShQ4AqgMEs482NVYDkxPDA[#]server.ccl.net> X-Original-From: "Shobe, David" Content-class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Mon, 5 Feb 2007 15:48:18 +0100 MIME-Version: 1.0 Sent to CCL by: "Shobe, David" [David.Shobe*_*sud-chemie.com] I think the AIM2000 error *is* related. The input routine of AIM2000 would not be able to process the ***'s. Regards, --David Shobe Süd-Chemie, Inc. Attention to detial is essentail. -----Original Message----- > From: owner-chemistry]|[ccl.net [mailto:owner-chemistry]|[ccl.net] Sent: Sunday, February 04, 2007 11:19 AM To: Shobe, David Subject: CCL:G: Error when writing wfn on gaussian 03 Sent to CCL by: "Petrina Kamya" [petrina.k : gmail.com] Hello, I would like to thank you all who responded to my query and summarize some of the replies I got for your information. 1)What you found in Gaussian log file (output file) after the 999th eigen states was not any error or mistakes. In Gaussian program the format statement for the eigen states is only for 3 integers. So if you have more than 999 eigen states, the formatting will not be correct and they print the eigen states for 1000 as only 3 stars (***). The solution is, you can change the formatting statement in Gaussian source file. However, most likely you will not need the 1000th eigen states unless, you are seriously looking for something beyond 1000th eg. states. Anyway, whatever important information (eigen values) will be written on the next column. Only thing, you have to manually check the states beyond 1000 eg. states. 2) Try replacing the *** with appropriate numbers, e.g. 1000, 1001, etc. 3) In the log file, the problem has to do with the integer definition (I believe it can only handle three places). You may have have come across a similar thing in frequency calculations and forces during optimization. As for the AIM2000 error, I'm not sure of they are related - have you checked into the program limitations (i.e., number of atomic centres and number of basis functions, etc.). For example, the demo version is limited to a max of 8 nuclei, 14 orbitals and 128 primitives. Thanks again! Petrinahttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txtThis e-mail message may contain confidential and / or privileged information. If you are not an addressee or otherwise authorized to receive this message, you should not use, copy, disclose or take any action based on this e-mail or any information contained in the message. If you have received this material in error, please advise the sender immediately by reply e-mail and delete this message. Thank you.