From dgallis@syr.edu Wed Mar 25 02:20:01 1998 Received: from mailbox.syr.edu for dgallis@syr.edu by www.ccl.net (8.8.3/950822.1) id BAA17132; Wed, 25 Mar 1998 01:52:14 -0500 (EST) Received: from syr.edu (sc15.dreamscape.com [206.114.183.208]) by mailbox.syr.edu (8.8.8/8.8.8) with ESMTP id BAA02872 for ; Wed, 25 Mar 1998 01:52:14 -0500 (EST) Message-ID: <3518ACFE.F33F5D8E@syr.edu> Date: Wed, 25 Mar 1998 02:06:38 -0500 From: Damian Gregory Allis X-Mailer: Mozilla 4.03 [en] (Win95; U) MIME-Version: 1.0 To: CCL Subject: ADF vs. NWCHEM Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings all! I'm in the midst of beginning a DFT study of some organometallanonabore complexes, and am looking for information concerning the ability of ADF over NWCHEM (or vice versa, or course) to deal with metals, electron-deficient systems, and transition states. Having finally accepted the fact that I can't get DeFT to do it, I'm looking first for stability (and ability) of the program to deal with metals and boron cages. If anyone has done any homework on the two programs, or simply likes one over the other, please let me know. Also, if anyone has had any particular success with any basis set systems for carbon-metal-boron, metal-boron, boron-carbon, or that other one, please relay that information, too. I'm always looking for more things to try. thanks in advance, Damian ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Campus Address: | Home Address: | Chemistry Address: 923 Westcott St. | 6391 East Seneca Trpk. | 2-023 Center for Sci&Tech Syracuse, NY 13210 | Jamesville, NY 13078 | Syracuse University (315) 423-9602 | email: dgallis@syr.edu | Syracuse, NY 13244 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#8^(= -)*-+-< everything about me: web.syr.edu/~dgallis/ for "me" at NPAC: www.npac.syr.edu/users/dgallis/homepage/ Cornucopia Music: www.cornucopiamusic.com/ From otavio@NPD.UFPE.BR Wed Mar 25 08:20:06 1998 Received: from NPD1.NPD.UFPE.BR for otavio@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id HAA18458; Wed, 25 Mar 1998 07:39:22 -0500 (EST) Received: from Rlongo2.dqf.ufpe.br ([150.161.5.28]) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with ESMTP id <01IV2UJR7TQ8000W81@NPD.UFPE.BR> for chemistry@www.ccl.net; Wed, 25 Mar 1998 09:38:26 GMT-3 Date: Wed, 25 Mar 1998 09:42:39 -0300 From: Otavio Luis de Santana Subject: Fock Matrix: gaussian output. To: chemistry@www.ccl.net Message-id: <3518FBBF.EEDC2769@npd1.npd.ufpe.br> MIME-version: 1.0 X-Mailer: Mozilla 4.01 [en] (Win95; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Priority: 3 (Normal) Dear CCLers, I had asked Gaussian as to obtain the Fock Matrix from an gaussian calculation output. Tie now I didn't receive answer... I would like to leave this subject in this list. Thank in advance any answer. Otavio L. Santana otavio@npd.ufpe.br From aguado@jmlopez.fam.cie.uva.es Wed Mar 25 12:20:08 1998 Received: from jmlopez.fam.cie.uva.es for aguado@jmlopez.fam.cie.uva.es by www.ccl.net (8.8.3/950822.1) id MAA28099; Wed, 25 Mar 1998 12:18:55 -0500 (EST) Received: (from aguado@localhost) by jmlopez.fam.cie.uva.es (8.8.3/8.8.3) id SAA26958 for chemistry@www.ccl.net; Wed, 25 Mar 1998 18:22:38 +0100 Date: Wed, 25 Mar 1998 18:22:38 +0100 From: Andres Aguado Message-Id: <199803251722.SAA26958@jmlopez.fam.cie.uva.es> To: chemistry@www.ccl.net Subject: Pair potentials for metal oxides... Dear All: We are interested in obtaining pair potentials useful for a preliminary discussion of the properties of ionic systems, specifically metal oxides. In papers by Ziemann and Castleman I have found pair potentials for MgO. Does anyone know of similar pair potentials for CaO, SrO, and BaO ?? All responses will be welcome. Thank you in advance. Andres Aguado aguado@jmlopez.fam.cie.uva.es http://jmlopez.fam.cie.uva.es/~aguado