From chemistry-request@server.ccl.net Sun Aug 20 12:55:00 2000 Received: from kr-outmail1.lycos.co.kr ([211.51.63.160]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA22399 for ; Sun, 20 Aug 2000 12:54:50 -0400 Message-Id: <200008201654.MAA22399@server.ccl.net> From: "김선애" To: CHEMISTRY@ccl.net Subject: UB3LYP Frequency Calculation Error Date: Mon, 21 Aug 2000 01:54:14 +0900 (KST) MIME-Version: 1.0 X-Mailer: SoftForum-WebMail 1.0 Content-Type: text/plain; charset=euc-kr Content-Transfer-Encoding: 8bit Dear CCLers, I performed frequency calculation on o-cresol cation(doublet state) at the UB3LYP/6-311+G** level. The calculation is carried out using Gaussian 98. Here is the input. %chk=crsbh #P B3LYP/6-311+G(D,P) OPT Freq Geom=Check Guess=Read TEST o-cresol cation: Opt & Freq at B3LYP/6-311+G** 1 2 The first part of this compound job, optimization is terminated normally. However, the frequency calculation is done abnormally with the following error: Error #1 in AlGdDF. Error termination via Lnk1e in /home/g98/l1002.exe. I've never seen this error before. Why the job is terminated abnormally? What should I do in order to get the result? Please, Give me a tip of advice. Sincerely yours, nursekim..... ---------------------------------------------------------------- 한 번 가입하면 메일 + 홈페이지 + 동호회를 평생 무료로 ! Lycos Korea Inc. http://www.lycos.co.kr ----------------------------------------------------------------