From chemistry-request[ AT ]server.ccl.net Tue Jun 4 04:28:17 2002 Received: from smtpscan-nl1.vscan.dsm-group.com ([163.175.162.4]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g548SHF25887 for ; Tue, 4 Jun 2002 04:28:17 -0400 Received: from nlgln20ntms920.GLN20.DSM-GROUP.COM (localhost [127.0.0.1]) by smtpscan-nl1.vscan.dsm-group.com (8.9.3/8.8.5-1.2.2m-19990317) with ESMTP id KAA22483 for ; Tue, 4 Jun 2002 10:28:16 +0200 (MET DST) Received: by nlgln20ntms920.gln20.dsm-group.com with Internet Mail Service (5.5.2653.19) id ; Tue, 4 Jun 2002 10:28:05 +0200 Message-ID: <6D47A7D05774D411959200508BDF739A024382FA- at -nlgln50ntms001.gln51.dsm-group.com> From: "Coussens, Betty" To: "'chemistry: at :ccl.net'" Subject: TDDFT in Gaussian Date: Tue, 4 Jun 2002 10:28:04 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="ISO-8859-1" Dear all, I have been using Gaussian98 Revision A.5 for performing a number of TDDFT calculations on norbornane and norbornane like systems. As I was performing this type of computations for the first time I tried reproducing the spectra presented in a recent paper by Ando et al. (Jpn. J. Appl. Phys. Vol 41 (2002) pp. L105-L108). Unfortunately, I was not able to do so. As I had no idea why, I contacted the authors of this paper. They were so kind to send me the output of the TDDFT computation on norbornane they performed themselves. Comparing their results with mine, it appeared that although the excitation energies were similar, the oscillator strengths were totally different. The only difference between mine and their calculation is that I was using symmetry whereas they were not. I had the plan to use their optimized norbornane structure and perform exactly the same calculation as they did. However, in the meantime, I checked the CCL for messages on TDDFT. Based on these messages, it seems that I have to conclude that the computation of oscillator strenghts was originally not correctly implemented in Gaussian. As I am using Revision A.5 whereas Ando et al. have been using revision A.9 this could probably also explain why I am not able to reproduce the results of the Ando group. Can anybody comment on this? Thanks in advance! 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.