From chemistry-request- at -server.ccl.net Mon May 27 07:22:24 2002 Received: from llar.net.uniovi.es ([156.35.11.3]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4RBMN130033 for ; Mon, 27 May 2002 07:22:23 -0400 Received: from CONVERSION-DAEMON.llar.net.uniovi.es by llar.net.uniovi.es (PMDF V6.1 #39514) id <01KI82HH5S4W00FQAT-!at!-llar.net.uniovi.es> for chemistry*- at -*ccl.net; Mon, 27 May 2002 13:22:09 +0200 (MET) Received: from correo.uniovi.es (sci.cpd.uniovi.es [156.35.10.6]) by llar.net.uniovi.es (PMDF V6.1 #39514) with ESMTP id <01KI82HFIHXY00GEBF:~at~:llar.net.uniovi.es> for chemistry:~at~:ccl.net; Mon, 27 May 2002 13:22:07 +0200 (MET) Received: from correo.uniovi.es (pcc134.quimica.uniovi.es [156.35.54.35]) by correo.uniovi.es (8.9.3/8.9.2) with ESMTP id NAA19135 for ; Mon, 27 May 2002 13:22:07 +0200 (MET DST) Date: Mon, 27 May 2002 13:27:21 +0200 From: =?iso-8859-1?Q?Hayd=E9e=20Vald=E9s=20Gonz=E1lez?= Subject: NBO+ECP with GAMESS To: chemistry-!at!-ccl.net Message-id: <3CF21818.8085FEDB {*at*} correo.uniovi.es> MIME-version: 1.0 X-Mailer: Mozilla 4.5 [en] (Win95; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: en Dear users, I am trying to run some NBO calculations with GAMESS. When using all-electron-basis sets, things are ok but when using ECPs I got the following error message ENCODING THE EFFECTIVE CORE POTENTIAL FORMULAE BASIS FUNCTIONS ARE MAX TYPE D PROJECTION OPERATOR MAX TYPE S 1. BASIC ANGULAR INTS......... 0.00 SECONDS 2. LOCAL OPERATOR INTS........ 0.01 SECONDS 3. PROJECTION OPERATOR INTS... 0.00 SECONDS 4. SPECIAL ANGULAR INTS....... 0.00 SECONDS DAWRIT HAS REQUESTED A RECORD WITH LENGTH DIFFERENT THAN BEFORE - ABORT FORCED. DAF RECORD 92 NEW LENGTH = 0 OLD LENGTH = 434 EXECUTION OF GAMESS TERMINATED ABNORMALLY AT Fri May 24 04:24:28 2002 Has any of you ever had such a problem? Thanks in advance, H. Valdes hvg #at# correo.uniovi.es