From chemistry-request%!at!%server.ccl.net Tue Feb 13 01:27:06 2001 Received: from century.fen.bilkent.edu.tr (century.fen.bilkent.edu.tr [139.179.97.100]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f1D6R4w18020 for ; Tue, 13 Feb 2001 01:27:05 -0500 Received: from pinar (pinar [139.179.97.99]) by century.fen.bilkent.edu.tr (8.9.1/8.9.1) with ESMTP id IAA25782; Tue, 13 Feb 2001 08:26:22 +0200 (EET) Date: Tue, 13 Feb 2001 08:32:47 +0200 (EET) From: Ulrike Salzner X-Sender: salzner%!at!%pinar To: Christos Garoufalis cc: CHEMISTRY[ AT ]ccl.net Subject: Re: CCL:g98 oscillator strengths In-Reply-To: <002201c094f8$fde7c8c0$0b9e8c96[ AT ]milon.physics.upatras.gr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII There is a brand new article by Hsu, Hirata, and Head-Gordon, J. Phys. Chem. A, 2001, 105, 451-458 on TDDFT excitation energies and oscillator strength of linear polyenes. There are also references and comparisons with other methods and wit experiment. Best wishes, Ulrike Salzner =================================================================== Dr. Ulrike Salzner Associate Professor Department of Chemistry Tel.: (312) 290-2122 Bilkent University Fax.: (312) 266-5097 06533 Bilkent, Ankara e-mail: salzner %-% at %-% fen.bilkent.edu.tr Turkey ==================================================================== On Mon, 12 Feb 2001, Christos Garoufalis wrote: > Dear CCL'ers > How reliable are the oscillator strengths derived by a TDDFT > calculation with g98? Does anyone has any experience with it? And how can one force g98 to print them out > with more decimal digits? > > Thanks in advance > _________________________ > C. S. Garoufalis, > Department of Physics, > University of Patras, Greece > _________________________ >