CCL: OPTIMIZATION OF LARGE COMPUND

 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)? 
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 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/
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