[CPMD-list] a small biplatinum coordination compound (correction)

[Mustafa Hussein]

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, CMR, 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


Mustafa Hussein Muhammad 
Independent Research Student
  Quantum Chemistry
   
  Senior Undergraduate
Faculty of Pharmacy 
Minia University 
Minia 61511, Egypt 
Cell: + (20) 10 187 6193

       
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