From radkie %-% at %-% mousy.chemie.unibas.ch Mon Apr 15 07:46:46 1996 Received: from mousy.chemie.unibas.ch for radkie&$at$&mousy.chemie.unibas.ch by www.ccl.net (8.7.1/950822.1) id HAA09062; Mon, 15 Apr 1996 07:35:34 -0400 (EDT) From: Received: by mousy.chemie.unibas.ch (AIX 3.2/UCB 5.64/4.03) id AA17125; Mon, 15 Apr 1996 13:36:21 +0200 Message-Id: <9604151136.AA17125 -x- at -x- mousy.chemie.unibas.ch> Subject: IPCM and SCIPCM To: chemistry%!at!%www.ccl.net (Computational Chem. List) Date: Mon, 15 Apr 1996 13:36:21 +0200 (DFT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear members, Could someone please explain to me the difference between the IPCM and SCIPCM solvation models in Gaussian94, or could someone please give me references that explain this difference? I have read the Gaussian manual which states that IPCM uses the isodensity surface for the cavity, while SCIPCM uses a self-consistent cavity based on the isodensity surface, but I am not sure what this means, nor why the single point calculation outputs for these two models are so very different. Also, I have only been able to optimize anionic structures at dielectrics of 5 or less using the SCIPCM model. I would appreciate it if someone could suggest ways to get these calculations to optimize at higher dielectric constants. Many thanks, Jen -- Jennifer Radkiewicz Department of Chemistry University of California, Los Angeles email: jlr -8 at 8- chem.ucla.edu