From qibvigap@lg.ehu.es Tue Oct 8 05:53:58 1996 Received: from lgsx01.lg.ehu.es for qibvigap@lg.ehu.es by www.ccl.net (8.8.0/950822.1) id FAA05406; Tue, 8 Oct 1996 05:30:28 -0400 (EDT) Received: from lgdx02.lg.ehu.es by lgsx01.lg.ehu.es (4.1/4.7 ) id AA01342; Tue, 8 Oct 96 11:29:55 +0100 Received: by lgdx02.lg.ehu.es (5.65/4.7) id AA16906; Tue, 8 Oct 1996 11:38:06 +0100 Date: Tue, 8 Oct 1996 11:38:04 +0100 (WET DST) From: Pablo Vitoria Garcia X-Sender: qibvigap@lgdx02 To: ccl Subject: G94 Methods and basis for coordination compounds Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleagues, I've been using G94 and GAMESS for a while now, and I'm more or less familiar with their methods, but only for organic molecules. Now I need to do some energy calculations on diethylentriamine complexes of Co(III), Ni(II) and several other metals, and I am quite lost, due to SCF convergence problems. Could anybody give mesom einformation about the 'best' methods and basis for these kind of chemical compounds? Or point me to some literature about it? I've read the books by Tim Clark and Hehre, but since they are quite 'old' they deal mostly with small organic molecules. Thanks a lot Pablo -------------------------------------------------------------------------------- Pablo Vitoria Garcia Departamento de Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lgdx02.lg.ehu.es Phone: +34 4 4647700 Ext. 2450 --------------------------------------------------------------------------------