From chemistry-request@server.ccl.net Sat Mar 8 04:41:30 2003 Received: from mx1.ustc.edu.cn ([218.22.21.1]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h289fTk07466 for ; Sat, 8 Mar 2003 04:41:29 -0500 Received: from mail.ustc.edu.cn (webmail.ustc.edu.cn [202.38.64.16]) by mx1.ustc.edu.cn (8.8.7/8.8.6) with SMTP id RAA13501 for ; Sat, 8 Mar 2003 17:38:33 +0800 From: bllin@mail.ustc.edu.cn Received: from 202.38.82.238 (SquirrelMail authenticated user bllin) by webmail.ustc.edu.cn with HTTP; 8 Mar 2003 17:42:34 +0800 Message-ID: <63537.202.38.82.238.1047116554.squirrel@webmail.ustc.edu.cn> Date: 8 Mar 2003 17:42:34 +0800 Subject: An error in the calculation of single-point energy using G98 To: X-Priority: 3 Importance: Normal X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=gb2312 Content-Transfer-Encoding: 8bit Dear CCLers, I used the following input for the single-point calculation of HBr. But it run wrong at the step of the generation of the basis function informations.Can anyone here tell me how to solve this problem?Thanks a lot! ========================================================== The input file ========================================================== %chk=HBr #p b3lyp/gen extrabasis sp sp 0 1 br h 1 hbr2 hbr2 1.467119 -H D95V(d) **** -Br LANL2DZ **** -Br D 1 1.00 0.4280000000D+00 0.1000000000D+01 **** ==================================================================== The error information shows that there are 18 occupied orbitals but only 15 basis functions.Does it mean that it is impossible to do this calculation with this basis(i.e. LANL2DZ polarization)? ******************************************* Bolin Lin Department of Chemistry University of Science & Technology of China Hefei, Anhui 230026P. R. China E-mail: bllin@mail.ustc.edu.cn *******************************************