From chemistry-request@ccl.net Tue Jul 20 14:54:44 2004 Received: from celebris04.cetem.gov.br (correio.cetem.gov.br [200.20.105.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6KJsbSe014556 for ; Tue, 20 Jul 2004 14:54:42 -0500 Received: by CELEBRIS04 with Internet Mail Service (5.5.2655.55) id ; Tue, 20 Jul 2004 17:00:24 -0300 Message-ID: <4DB0991764FED5119A2A000475B057CA1C57DB@CELEBRIS04> From: Ian Hovell To: "'chemistry'" Subject: CCL: basis set for mercury Date: Tue, 20 Jul 2004 17:00:24 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2655.55) Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCLers, I'm trying to set up a gaussian job that would give me decent IR frequencies for dimethylmercury. I would like to use an ECP type basis set using DFT methods. I would like a suggestion as to which basis set would be the most appropriate for this type of calculation. TIA Ian From chemistry-request@ccl.net Tue Jul 20 15:04:22 2004 Received: from relay4.delfa.net (relay4.delfa.net [193.125.210.9]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6KK4LSe014918 for ; Tue, 20 Jul 2004 15:04:21 -0500 X-Envelope-To: Received: from sycorax.delfa.net (relay4.delfa.net [193.125.210.9]) by sycorax.delfa.net (8.13.0/8.13.0/Sycorax.Delfa) with ESMTP id i6KKAr57014941 for ; Wed, 21 Jul 2004 00:10:53 +0400 Received: (from uucp@localhost) by sycorax.delfa.net (8.13.0/8.12.9/Submit) with UUCP id i6KKArs6014940 for chemistry{at}ccl.net; Wed, 21 Jul 2004 00:10:53 +0400 Received: from goblin ([192.168.5.1] helo=xenon.spb.ru ident=dima) by shadow with esmtp (Exim 3.35 #1 (Debian)) id 1Bn0mz-0003xG-00 for ; Wed, 21 Jul 2004 00:00:37 +0400 Message-ID: <40FD79E4.8080307{at}xenon.spb.ru> Date: Wed, 21 Jul 2004 00:00:36 +0400 From: Dmitry Rozmanov User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.6) Gecko/20040528 Debian/1.6-7 X-Accept-Language: ru, en MIME-Version: 1.0 To: CCL Subject: Re: CCL:force constants of diatomics in GAUSSIAN-03 References: <200407201532.i6KFWBF12603{at}www4.ctimail.com> In-Reply-To: <200407201532.i6KFWBF12603{at}www4.ctimail.com> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net From here: http://hyperphysics.phy-astr.gsu.edu/hbase/molecule/vibspe.html However, I was told that the problem exists. And people who told me that used other sources. ---Dmitry. skpang{at}ctimail.com wrote: > At Mon, 19 Jul 2004 23:07:11 +0400, you wrote > Dear Dmitry Rozmanov, > > Where do the force constants "9.70, 4.80, 4.10 and 3.20 as well as > 18.60 and 15.30 come from? > > Patrick > >>Hello CCL. >> >>I am asking the question second time, hope anybody knows this... >> >>I have calculated some diatomics in Gaussian03 for self educational > > purpose and > >>stuck with a problem. >> >>I got some meaningful constans for HF, HCl, HBr (10.66, 5.22, 4.19, > > 3.23 > >>mDyne/A). I found somewhere these constants as 9.70, 4.80, 4.10 and > > 3.20. Then > >>there is no problem here. >> >>However, for CO and NO I got something strange, 41.34 and 39.29. > > While I have > >>found 18.60 and 15.30 mDyne/A for these species. This is the problem. > > Why are > >>they two times greater? >> >>Have anybody seen such a behaviour before? >> >>The calculations were RHF/6-31G (ROHF for NO and LanL2DZ for HI). >>I have tried MP2/6-31++G(d,p) for CO and got 35.18 force constant. > > The same > >>thing anyway. >> >>I was told that G98 produces the same results. By unknown reason. >> >>What do I do wrong? >>How to overcome the problem? >> >>Thank you in advance. >>Best wishes. >> >>---Dmitry. >>