From chemistry-request#* at *#server.ccl.net Wed Jul 26 09:46:07 2000 Received: from pdchfi.chfi.unipd.it (root {*at*} pdchfi.chfi.unipd.it [147.162.53.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA16492 for ; Wed, 26 Jul 2000 09:46:06 -0400 Received: from chfi.unipd.it (gtw2.chfi.unipd.it [147.162.53.202]) by pdchfi.chfi.unipd.it (8.8.8/8.8.8) with ESMTP id PAA11481 for ; Wed, 26 Jul 2000 15:46:43 +0200 Posted-Date: Wed, 26 Jul 2000 15:46:43 +0200 Message-ID: <397EEA98.A9704CC4*- at -*chfi.unipd.it> Date: Wed, 26 Jul 2000 15:41:44 +0200 From: Gabriella Severin X-Mailer: Mozilla 4.6 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry "-at-" ccl.net Subject: answer to scipcm problem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, last week I posted a question on a problem I had in using SCIPCM with Gaussian98. > #P B3LYP/6-31G(d) SCRF=scipcm Pop=Reg Opt Nosymm Test > > WARNING! Serious error in surface integrals. > It is probable that some of the solute is outside the cavity and/or > parts of the cavity surface cannot be reached from the origin. > Try more integration points or a different set of integration origins. > > Surface Problems in SciFoc > Error termination via Lnk1e in /usr/local/g98/l502.exe. > Since some of you wished to get the the latest news, here they are. I got the answer from Gaussian (I thank D.J. Fox), and it was as predicted by Patrik Johansson, Han Zuilhof and Richard Wang (many thanks to all of you!): SCIPCM doesn't work well in gaussian98. SCRF calculations can be done either with gaussian94 (and scipcm) or with the other options dpcm, cpcm and iefpcm. Answer from Gaussian: We are aware of some problem with the SCIPCM option in G98 related to our attempt to fix problems with anionic systems which has unfortunately destabilized all calculations with SCIPCM. We are evaluating where to go next but currently we are happy to report that the implementation of SCRF=PCM in G98 is an excellent alternative to the SCIPCM model. This version is a contribution from Tomasi and co-workers and include gradients so that geometry optimizations and frequencies can be computed as with SCIPCM. Also the input has been streamlines so that a number of common solvents can be named on the route, SCRF=(PCM,Solvent=water), and this includes parameters for estimating cavitation and dispersion contributions to the solvation energy. We apologies for the inconvenience if you have a previous study started with SCIPCM but G94 can still be used. If you are starting a new study then you should find PCM, including the CPCM and IEFPCM options, are excellent ways to go. Best wishes Gabriella Maria Gabriella Severin Dipartimento di Chimica Fisica University of Padua 35131 Padova- Italy