From owner-chemistry $#at#$ ccl.net Sat Jan 15 17:09:00 2011 From: "Nuno A. G. Bandeira nuno.bandeira=-=ist.utl.pt" To: CCL Subject: CCL: OPTIMIZATION OF LARGE COMPUND Message-Id: <-43644-110115160457-21613-nZPh83krMJWY1PEv6XWyNQ-*-server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 15 Jan 2011 22:04:39 +0100 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira^ist.utl.pt] On 15-01-2011 20:19, MACIEJ JANICKI asia595%poczta.onet.pl wrote: > when i use as start geometry from B3LYP/cc-pVDZ and also B3lYP/6-31++G** > i use in route section options like SCF=qc and also increase number of cycles > SCF=(MaxCycle=1000) and also error > > what do you think about this??? What should i do to finish my optimization at > b3lyp/aug-cc-pVDZ??? > with kind regards maciej from poland Did you try to use the density from your previous B3LYP/cc-pVDZ run as an initial guess (guess=read)? -- Nuno A. G. Bandeira, AMRSC Departamento de Química Física i Inorgánica Despatx 207, N4 - Universitat Rovira i Virgili Campus Sescelades, Carrer Marcel.lí Domingo 43007 Tarragona - SPAIN http://cqb.fc.ul.pt/intheochem/nuno/ --