From chemistry-request%!at!%ccl.net Tue Jun 14 15:12:46 2005 Received: from mr4.cc.ic.ac.uk (mr4.cc.ic.ac.uk [155.198.5.114]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5EJCdJw029616 for ; Tue, 14 Jun 2005 15:12:40 -0400 Received: from icexp3.cc.ic.ac.uk ([155.198.3.43] helo=icex.imperial.ac.uk) by mr4.cc.ic.ac.uk with smtp (Exim 4.44) id 1DiGDY-00068f-60 for chemistry)at(ccl.net; Tue, 14 Jun 2005 19:32:56 +0100 Received: from [155.198.215.23] ([155.198.215.23]) by icex.imperial.ac.uk with Microsoft SMTPSVC(6.0.3790.1830); Tue, 14 Jun 2005 19:32:04 +0100 Message-ID: <42AF22A5.2020001)at(imperial.ac.uk> Date: Tue, 14 Jun 2005 19:32:05 +0100 From: James Kirkpatrick User-Agent: Mozilla Thunderbird 0.9 (Windows/20041103) X-Accept-Language: en-us, en MIME-Version: 1.0 To: chemistry)at(ccl.net Subject: Re: CCL:Defining orbitals References: <43vth7$qcnlk4)at(mxip01a.cluster1.charter.net> In-Reply-To: <43vth7$qcnlk4)at(mxip01a.cluster1.charter.net> Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 8bit X-OriginalArrivalTime: 14 Jun 2005 18:32:04.0134 (UTC) FILETIME=[5C905C60:01C5710F] X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Jim Kress wrote: > Why not do an MCSCF calculation? It would solve the single reference > MP2 issues and allow you to examine all the states of interest. > also an MCSCF would allow you to calculate specific states only by the use of the IOp(4/72=IJKLMN) keyword > Jim > > ------------------------------------------------------------------------ > *From:* Christopher Thompson [mailto:cdth)at(unimelb.edu.au] > *Sent:* Monday, June 13, 2005 9:46 PM > *To:* chemistry)at(ccl.net > *Subject:* CCL:Defining orbitals > > David, > > You interpreted my question correctly. Without going into the > experiment in detail ... we generate Li-(H2O)n clusters and record > their infrared spectrum. The source of Li- can potentially create > Li- anions in more than the lowest energy singlet state. It > appears that the symmetry of the clusters is not the same for > different e spin states on the Li- >... an excellent way to > differentiate species in vibrational spectroscopy. It would be > nice to characterise the different triplet states comprehensively. > > Cheers, > Chris > > On 14/06/2005, at 3:40 AM, Shobe, David wrote: > > Yes, but...I think he wants to study what would more correctly > be called a particular state of Li anion triplet. > > > > I don't remember how Gaussian treats the degeneracy of the > three p orbitals. If Gaussian just arbitrarily picks one of > the three p orbitals, no special manipulation is needed; but > if the HOMO is a mixture of px, py, and pz it's a different > story... > > > > > --David Shobe, Ph.D., M.L.S. > > > S|d-Chemie, Inc. > > > phone (502) 634-7409 > > > fax (502) 634-7724 > > > > Don't bother flaming me: I'm behind a firewall. > > > > *From:* Computational Chemistry List > [mailto:chemistry-request)at(ccl.net] *On Behalf Of *Wayne Steinmetz > > > *Sent:* Friday, June 10, 2005 4:46 PM > > > *To:* chemistry)at(ccl.net > > > *Subject:* CCL:Defining orbitals > > > > The electrons belong to the entire atom and are not > constrained to any orbital. One uses orbitals to construct > the wave function. One must be sure that the set of orbitals, > i.e. the basis set, is sufficiently flexible to describe > completely the molecular species. You are dealing with an > atomic species so a polarization basis set is probably not needed. > > Wayne E. Steinmetz > Carnegie Professor of Chemistry > Woodbadge Course Director > Chemistry Department > Pomona College > 645 North College Avenue > Claremont, California 91711-6338 > USA > phone: 1-909-621-8447 > FAX: 1-909-707-7726 > Email: wsteinmetz)at(pomona.edu > WWW: pages.pomona.edu/~wsteinmetz > > -----Original Message----- > *From:* Computational Chemistry List > [mailto:chemistry-request)at(ccl.net] *On Behalf Of *Christopher > Thompson > *Sent:* Thursday, June 09, 2005 6:09 PM > *To:* chemistry)at(ccl.net > *Subject:* CCL:Defining orbitals > > Gday, > > I would like to do an MP2 calc on a Li- species in triplet state. > > With one electron in the s orbital and one in a p orbital, > how can you constrain the electron to say the px orbital? > > Cheers, > cdth)at(unimelb.edu.au > > Christopher Thompson > Laser Spectroscopy Group > School of Chemistry > University of Melbourne > > > Dr Christopher Thompson > Laser Spectroscopy Group > School of Chemistry > University of Melbourne > VIC, Australia, 3010. > Ph. +61 3 8344 8163 > Fax. +61 3 9347 5180 > -- James Kirkpatrick ------------------------------------------- Centre for Electronic Materials and devices Imperial College ------------------------------------------- 020 759 47519