From chemistry-request-: at :-ccl.net Sat May 21 16:23:27 2005 Received: from mprelay.uc.edu (mprelay.uc.edu [129.137.3.48]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4LKNNGE009248 for ; Sat, 21 May 2005 16:23:23 -0400 Received: from mirapoint.uc.edu (mirapoint.uc.edu [10.23.4.254]) by mprelay.uc.edu (MOS 3.5.8-GR) with ESMTP id DAX55020; Sat, 21 May 2005 15:45:03 -0400 (EDT) Received: from 65.27.175.160 by mirapoint.uc.edu (MOS 3.4.7-GR) with HTTPS/1.1; Sat, 21 May 2005 15:45:03 -0400 Date: Sat, 21 May 2005 15:45:03 -0400 From: Chi-Yuan Chen Subject: Pseudopotentials problems in NWChem!!! To: Computational Chemistry List X-Mailer: Webmail Mirapoint Direct 3.4.7-GR MIME-Version: 1.0 Message-Id: <10c41d63.14170a.8335e00 = mirapoint.uc.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Spam-Status: No, score=1.2 required=5.0 tests=DEAR_SOMETHING,PLING_PLING autolearn=no version=3.0.3 X-Spam-Level: * X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear Sirs: I have to use pseudopotentials(Vanderbilt ultra-soft pseudopotentials & Troullier-Martins norm-conserving pseudopotentials) in CPMD to simulate some proton transfer phenomena, but I do have some problems need to be clarified first. 1)For Vanderbilt ultra-soft pseudopotentials, does Pspw have this pseudopotential? If it does, what's the keyword? Do I need to specify the cutoff radius for it, or it has default value? 2)For Troullier-Martins norm-conserving pseudopotentials, how to decide the cutoff radius for different atoms? Is there any principle for choosing/calculating cutoff radius? There are only three different atoms(C, N, and H) in my system, but I need to know how to specify the cutoff radius for different atoms. Thanks in advance. Chi-Yuan Chen Graduate Student OBR Center for Computer-Aided Molecular Design Department of Chemical and Materials Engineering University of Cincinnati Cincinnati, Ohio 45221-0171 Email: chenca = email.uc.edu