From owner-chemistry@ccl.net Tue Feb 19 04:41:00 2008 From: "Mustafa Hussein mustafa.hussein86_._yahoo.com" To: CCL Subject: CCL: a small biplatinum coordination compound (correction) Message-Id: <-36325-080219043933-17527-KJOdXVkl4zqCQ5ozch2dxg*_*server.ccl.net> X-Original-From: "Mustafa Hussein" Date: Tue, 19 Feb 2008 04:39:29 -0500 Sent to CCL by: "Mustafa Hussein" [mustafa.hussein86{:}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 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 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 (the initial guess of) VALENCE electrons is minimal STO basis set (the default in the CPMD package). (thanks to Dr. A. Kohlmeyer, CMM, UPenn) 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 From owner-chemistry@ccl.net Tue Feb 19 12:36:01 2008 From: "Christos Kefalidis kefalidi_+_chem.auth.gr" To: CCL Subject: CCL: a small biplatinum coordination compound (correction) Message-Id: <-36326-080219075338-24230-ZcdsQ4KBQdws4tc6NHn4Ng-*-server.ccl.net> X-Original-From: Christos Kefalidis Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=UTF-8; DelSp="Yes"; format="flowed" Date: Tue, 19 Feb 2008 14:21:47 +0200 MIME-Version: 1.0 Sent to CCL by: Christos Kefalidis [kefalidi . chem.auth.gr] Dear Mustafa, Below you will find some references based on the diplatinum complexes =20 and they have been investigated both theoretically and experimentally. Theoretical Papers: 1) C. A. Tsipis, C. E. Kefalidis, Organometallics 25, 1696 (2006). Experimental papers: 1) M. Green, J. A. K. Howard, J. Proud, J. L. Spencer, F. G. A. Stone, =20 C. A. Tsipis, J. Chem. Soc. Chem. Commun. 671 (1976). 3) M. Green, J. Fornies, J. L. Spencer, F. G. A. Stone, J. Chem. Soc. =20 Dalton 1006 (1977). 4) M. Green, J. L. Spencer, M. Ciriano, F. G. A. Stone, C. A. Tsipis, =20 J. Chem. Soc. Dalton. Trans. 1519 (1977). 5) M. Green, J. L. Spencer, M. Ciriano, F. G. A. Stone, C. A. Tsipis, =20 J. Chem. Soc. Dalton. Trans. 1525 (1977). 6) M. Ciriano, M. Green, J. A. K. Howard, J. Proud, J. L. Spencer, F. =20 G. A. Stone, C. A. Tsipis, J. Chem. Soc, Dalton. Trans. 801 (1978). 7) M. P. Brown, R. J. Puddephatt, M. Rashidi, K. R. Seddon, Inorganica =20 Chimica Acta, 23, L27 (1977). 8) M. P. Brown, R. J. Puddephatt, M. Rashidi, K. R. Seddon, J. Chem. =20 Soc, Dalton. Trans., 516 (1978). Wish this will help you, Christos =EF=BF=BD=EF=BF=BD=EF=BF=BD=EF=BF=BD=EF=BF=BD=EF=BF=BD =EF=BF=BD=EF=BF=BD=EF= =BF=BD=EF=BF=BD=EF=BF=BD=EF=BF=BD =EF=BF=BD=EF=BF=BD=EF=BF=BD "Mustafa Husse= in mustafa.hussein86_._yahoo.com" =20 : > > Sent to CCL by: "Mustafa Hussein" [mustafa.hussein86{:}yahoo.com] > Dear All, > > I am doing a CPMD study on a biplatinum complex. I am now testing my =20 > parameters and pseudopotentials. I am looking for a small =20 > biplatinum molecule in which the platinum atoms are close in space, =20 > either actually bonded or nonbonded, to test for my PW cutoff value =20 > and for other to-be-set parameters. My molecule is large and =20 > computationally demanding for such kind of testing. I have already =20 > some suggested values but I need to choose the best. (My suggestion =20 > is 90 Ry for the PW cutoff value, for example). You can think of =20 > what I want as finding the geometry convergence (in terms of bond =20 > length change) as a function of the applied plane wave cutoff. I am =20 > working with BLYP or PBE XC functionals. Basis set for (the initial =20 > guess of) VALENCE electrons is minimal STO basis set (the default =20 > in the CPMD package). (thanks to Dr. A. Kohlmeyer, CMM, UPenn) > > Any way, the test molecule should be previously reported in the =20 > literature, just to enable me to try to reproduce the measured bond =20 > lenghts by plane wave DFT calculations. > > You can refer me to a paper or some article > > Sincerely, > Mustafa > > > > -=3D This is automatically added to each message by the mailing script =3D= -> > --=20 Christos E. Kefalidis, PhD Candidate, Research Group of Prof. Tsipis, Laboratory of Applied Quantum Chemistry, Department of Chemistry, Aristotle University of Thessaloniki, GREECE