From chemistry-request@server.ccl.net Mon Feb 3 08:23:31 2003 Received: from vscan1-eur.ext.dsm.com ([163.175.162.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id h13DNTI05659 for ; Mon, 3 Feb 2003 08:23:30 -0500 Received: from nlgln20ntms920.GLN20.DSM-GROUP.COM (localhost [127.0.0.1]) by vscan1-eur.ext.dsm.com (8.9.3/8.8.5-1.2.2m-19990317) with ESMTP id OAA11009 for ; Mon, 3 Feb 2003 14:23:27 +0100 (MET) Received: by nlgln20ntms920.gln20.dsm-group.com with Internet Mail Service (5.5.2653.19) id <1B395Z9W>; Mon, 3 Feb 2003 14:22:51 +0100 Message-ID: <6D47A7D05774D411959200508BDF739A024386E9@nlgln50ntms001.gln51.dsm-group.com> From: "Coussens, Betty" To: "'chemistry@ccl.net'" Subject: calculating NMR spectra for crystal structures Date: Mon, 3 Feb 2003 14:22:47 +0100 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Dear all, I would like to calculate NMR chemical shifts for a number of crystal structures containing H, C, N, O and P atoms. I know that this is possible using e.g. plane wave codes like CPMD but I would like to hear the opinion of you who have a lot of experience with this type of computations. Can anybody tell me what type of codes are most suitable for my purpose and give me an idea about typical CPU timings for these type of calculations? Thanks a lot! Betty Disclaimer 1. This e-mail is for the intended recipient only. If you have received it by mistake please let us know by reply and then delete it from your system; access, disclosure, copying, distribution or reliance on any of it by anyone else is prohibited. 2. If you as intended recipient have received this e-mail incorrectly, please notify the sender (via e-mail) immediately. This e-mail is confidential and may be legally privileged. DSM does not guarantee that the information sent and/or received by or with this e-mail is correct and does not accept any liability for damages related thereto.