From owner-nwchem-users@emsl.pnl.gov Mon Aug 22 13:56:49 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id j7MKunah016466 for ; Mon, 22 Aug 2005 13:56:49 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j7MKuna0016455 for nwchem-users-outgoing; Mon, 22 Aug 2005 13:56:49 -0700 (PDT) Date: Mon, 22 Aug 2005 21:56:40 +0100 From: "Nuno A. G. Bandeira" Subject: Re: Cobalt compounds In-reply-to: To: NWChem list Message-id: <430A3C08.5080009@ist.utl.pt> MIME-version: 1.0 Content-type: text/plain; charset=us-ascii; format=flowed Content-transfer-encoding: 7bit X-Accept-Language: en, en-us User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.7.5) Gecko/20041217 References: X-OriginalArrivalTime: 22 Aug 2005 20:56:45.0197 (UTC) FILETIME=[016233D0:01C5A75C] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Vasiliy Znamenskiy wrote: > DFT is not a solution for my friend as he needs to calculate MCSCF > (CASSCF). Could you help ? It's been the practice for some people in the community to use Kohn-Sham orbitals as starting orbitals for advanced correlated methods such as CCSD. You'd get a better initial trial wavefunction. cheers, -- Nuno A. G. Bandeira, AMRSC Graduate researcher and molecular sculptor Inorganic and Theoretical Chemistry Group, Faculty of Science University of Lisbon - C8 building, Campo Grande, 1749-016 Lisbon,Portugal http://cqb.fc.ul.pt/intheochem/nuno.html Doctoral student @ IST,Lisbon --