From chemistry-request #at# server.ccl.net Thu Apr 3 18:31:13 2003 Received: from aguila.dti.udec.cl ([152.74.16.63]) by server.ccl.net (8.11.6/8.11.0) with SMTP id h33NVCq16181 for ; Thu, 3 Apr 2003 18:31:12 -0500 Received: (qmail 10477 invoked from network); 3 Apr 2003 23:31:11 -0000 Received: from andes.dpi.udec.cl (HELO udec.cl) ([127.0.0.1]) (envelope-sender ) by 0 (qmail-ldap-1.03) with SMTP for ; 3 Apr 2003 23:31:11 -0000 Message-ID: <3E8CC442.9040308:~at~:udec.cl> Date: Thu, 03 Apr 2003 20:31:14 -0300 From: "Dr. Antonio Buljan" User-Agent: Mozilla/5.0 (Macintosh; U; PPC; en-US; rv:1.0.1) Gecko/20020823 Netscape/7.0 X-Accept-Language: en,pdf MIME-Version: 1.0 To: chemistry:~at~:ccl.net Subject: geometry optimization with CAS Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Dear Netters... I want to optimize the geometry of a diatomic molecule using CASSCF (implemented in Gaussian98). Seems easy, but it is not. I tried with the following input: %chk=file.chk #T HF/cc-pVDZ sp 0 1 H F 1 0.9 --Link1-- %chk=file.chk #T CAS(6,10)/cc-pVDZ scf=(tight, maxcycle=100) opt guess=read 0 1 H F 1 r r=0.9 And with this, I obtain only garbage. The program turn crazy :-) Some suggestion? Cheers... Antonio Buljan