From chemistry-request@server.ccl.net Fri Mar 30 19:25:09 2001 Received: from web13408.mail.yahoo.com ([216.136.175.66]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f2V0P9D17298 for ; Fri, 30 Mar 2001 19:25:09 -0500 Message-ID: <20010331002509.80608.qmail@web13408.mail.yahoo.com> Received: from [128.97.147.223] by web13408.mail.yahoo.com; Fri, 30 Mar 2001 16:25:09 PST Date: Fri, 30 Mar 2001 16:25:09 -0800 (PST) From: eric hu Subject: problem on locating diradical transition state by DFT To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, All I'm working on a di-phenyl substituted cyclobutane diradical intermediate which can either cleavage or cyclize to different products. B3LYP/6-31g* calculation shows that the singlets are more stable than triplets based on the projected species. Now I have trouble finding the transition state leading to the cyclization pathway. The similar trouble has been reported in literature on the similar radical cation or diradical system. After coordinate-driving from product, I chose some points (with biggest force constants) from molden to do the transition state opitimization . However, I still can't get the resonable transition states. I hope there're other ways to deal with this problem. Thanks in advance! Eric __________________________________________________ Do You Yahoo!? Get email at your own domain with Yahoo! Mail. http://personal.mail.yahoo.com/?.refer=text