From owner-chemistry@ccl.net Mon Feb 18 05:53:01 2008 From: "Mustafa Hussein mustafa.hussein86],[yahoo.com" To: CCL Subject: CCL: a small biplatinum coordination compound Message-Id: <-36322-080218055159-12010-1TX1ljP7QbCSnUe4f9MR0w]_[server.ccl.net> X-Original-From: "Mustafa Hussein" Date: Mon, 18 Feb 2008 05:51:56 -0500 Sent to CCL by: "Mustafa Hussein" [mustafa.hussein86[A]yahoo.com] Dear All, I am doing a CPMD study on a biplatinum complex. I am now testing my parameters and pseudopotentials. I am looking for a small biplatinum molecule in which the two platinum atoms are close in space, either actually bonded or nonbonded, to test for my PW cutoff value and for other to-be-set parameters. My original molecule is large and computationally demanding for such kind of testing. I have already some suggested values but I need to choose the best. (My suggestion is 90 Ry for the PW cutoff value, for example). You can think of what I want as finding the geometry convergence (in terms of bond length change) as a function of the applied plane wave cutoff. I am working with BLYP or PBE XC functionals. Basis set for core electrons is minimal STO basis set (the default in the CPMD package). Any way, the test molecule should be previously reported in the literature, just to enable me to try to reproduce the measured bond lenghts by plane wave DFT calculations. You can refer me to a paper or some article Sincerely, Mustafa Hussein From owner-chemistry@ccl.net Mon Feb 18 08:58:00 2008 From: "Jens Spanget-Larsen spanget^^ruc.dk" To: CCL Subject: CCL:G: chlorine parameters in ZINDO/S Message-Id: <-36323-080218085639-14696-aeTrdN+rTgqQuOSQkFX43w[*]server.ccl.net> X-Original-From: Jens Spanget-Larsen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 18 Feb 2008 14:56:24 +0100 MIME-Version: 1.0 Sent to CCL by: Jens Spanget-Larsen [spanget%ruc.dk] Dear Naser, I don't think this is possible in Gaussian, but it can be done in HyperChem. The parameter files in HyperChem are simple text files that can be edited (at least in the versions I have had access to). - Kristine B. Andersen has derived a set of ZINDO/S parameters for chlorine for use with HyperChem (Acta Chem. Scand. 53, 222-229 (1999)): zeta = 2.03333 Is = 26.85 eV Ip = 13.86 eV beta = -19.00 eV F0 = 10.8662 eV F2 = 6.44670 eV G1 = 8.80224 eV Yours, Jens >--< ------------------------------------------------------ JENS SPANGET-LARSEN Office: +45 4674 2710 Dept. of Science (18.1) Fax: +45 4674 3011 Roskilde University Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget-#-ruc.dk DK-4000 Roskilde, Denmark http://www.ruc.dk/~spanget ------------------------------------------------------ Naser Eltaher Eltayeb nasertaha90()yahoo.co.uk wrote: > Sent to CCL by: "Naser Eltaher Eltayeb" [nasertaha90:_:yahoo.co.uk] > Dear All > > How can I add the paramters of chlorine to ZINDO/S in Gaussia 03? > > Thank you > > Naser > From owner-chemistry@ccl.net Mon Feb 18 09:33:00 2008 From: "Mohan mocqccpct/a\gmail.com" To: CCL Subject: CCL: Hardware availability to do electronic structure simulations Message-Id: <-36324-080218000615-28818-Pn/20sOIH/5Lzl7SEFR2oQ###server.ccl.net> X-Original-From: Mohan Content-Type: multipart/alternative; boundary="----=_Part_4660_4062089.1203307620655" Date: Mon, 18 Feb 2008 09:37:00 +0530 MIME-Version: 1.0 Sent to CCL by: Mohan [mocqccpct .. gmail.com] ------=_Part_4660_4062089.1203307620655 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi Anup, Check with the Computational Chemistry Portal from IIITM-K. http://www.compchem.in/ Best Regards, Mohan On Feb 17, 2008 9:43 AM, Anup Thomas anupiicta/gmail.com < owner-chemistry{=}ccl.net> wrote: > > Sent to CCL by: "Anup Thomas" [anupiict#gmail.com] > Good evening Sir/Mam > > I want to do some CCSD , EOM-CCSD calculations on 90 and 78 electron > species with a good basis set. Any one knows about any open computing > facility availabe for doing computational chemistry work. If so please let > me know. > > regards > Anup Thomas > JRF 7123 > I and PC div > I I C T > India > anupiict]~[gmail.com> > > ------=_Part_4660_4062089.1203307620655 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Content-Disposition: inline Hi Anup,
Check with the Computational Chemistry Portal from IIITM-K.

http://www.compchem.in/

Best Regards,
Mohan

On Feb 17, 2008 9:43 AM, Anup Thomas anupiicta/gmail.com <owner-chemistry{=}ccl.net> wrote:

Sent to CCL by: "Anup  Thomas" [anupiict#gmail.com]
Good evening Sir/Mam

    I want to do some CCSD , EOM-CCSD calculations on 90 and 78 electron species with a good basis set. Any one knows about any open computing facility availabe for doing computational chemistry work. If so please let me know.

 regards
Anup Thomas
JRF 7123
I and PC div
I I C T
India
anupiict]~[gmail.com



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