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WATOC 2017
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    Molecular structures for preselective screening in exact exchange gradient calculations

     Description / Information

    Molecular structures that were used to analyze the impact of preselective screening in O(N) exact exchange gradient calculations.

     

    If used for publication, please cite the following reference:

    J. Kussmann and C. Ochsenfeld,
    J. Kussmann and C. Ochsenfeld, J. Chem. Theory Comput. 11, 918-922 (2015).

    Download   prelink_grad_structures.tgz

    Molecular structures for benchmarking heteronuclear NMR shifts 

     Description / Information

    Molecular test sets for 19F-, 17O-, 31P- and 15N-NMR shifts.

    The structures were optimized at the CCSD(T)/cc-pVTZ level (see publication for further details).

     

    If used for publication, please cite the following reference:

    M. Maurer and C. Ochsenfeld, J. Chem. Theory Comput. 11, 37 (2015)

    Download  NMR-benchmark-set-F-N-O-P.tgz  


    Molecular structures for benchmarking NMR shifts 

     Description / Information

    A molecular test set covering a broad range of the NMR scale for hydrogen and carbon shifts with high relevance to organic chemistry.

    The global minimum structures were obtained at the CCSD(T)/cc-pVTZ level (see publication for further details).

     

    If used for publication, please cite the following reference:

    D. Flaig, M. Maurer, M. Hanni, K. Braunger, L. Kick, M. Thubauville, and C. Ochsenfeld,  J. Chem. Theory Comput. 10, 572 (2014)

    Download  NMR-benchmark-set.tgz 

     


      Benchmark set for integral screening methods

       Description / Information

      A set of structures for benchmark/testing of integral screening methods and other approximations for large systems. The set contains insulating, delocalized, radical, and ionic systems with medium to very large systems up to 1707 atoms.

       

      If used for publication, please cite the following reference:
      S. A. Maurer, D. S. Lambrecht, D. Flaig, and C. Ochsenfeld, J. Chem. Phys. , 136, 144107 (2012).

      Reference data is presented in the corresponding supplementary material.

      Download  benchmark_set.tgz

       


      Structures of oligoprolines

       Description / Information

      HF/6-31G** optimized capped oligoprolines AcN−[Pro]15−CONH2 and AcN−[Pro]15−CO2CH3 for PP1 and PP2 helical arrangement of the backbone. The initial structures were generated using the program package Maestro assuming idealized dihedral angles for the respective helix backbone
      (for PPI:  φ = -75°, ψ = 160°, ω = 0°  and
        for PPII: φ = -75°, ψ = 145°, ω = 180° ).

       

      If used for publication, please cite the following reference:
      M. Kuemin, S. Schweizer, C. Ochsenfeld, and H. Wennemers, J. Am. Chem. Soc. , 131, 15474 (2009).

      Download  pp_structures.tgz  

       


      Structures of amylose chains
      Amylose chain
      Description / Information
      Structures of amylose chains containing n=1,2,4,8,16,32,48,64 -D-glucose units. The original structures have been obtained by the SWEET tool [A. Bohne, E. Lang, and. C. W. von der Lieth, J. Mol. Model. 4, 33 (1998); A. Bohne, E. Lang, and. C. W. von der Lieth, Bioinformatics 15, 767 (1999)].
      The sequence has been reordered by applying the reverse Cuthill-McKee algorithm onto the connectivity matrix.

      If used for publication, please cite the following reference:
      J. Kussmann and C. Ochsenfeld, J. Chem. Phys. 127, 054103 (2007). 

      Structures of Linear Alkanes and Glycine Chains

      Structures of linear n-alkanes CnH2n+2 with n=10,20,40,80,160.

      Structures of linear n-alkanes CnH2n+2 with n=1,2,3,4,5,6,7,8,9,10,13,15,20,30,40,50,60,80,100,160,300,320.

      Structures of glycine chains Glyn with n=1,2,3,4,5,6,7,8,9,10,20,30,40,50,60,70,80,90.


      SparseCholesky
      abstract_picture
      Description / Information

      SparseCholesky provides a set of routines for decomposing and inverting sparse, symmetric positive-definite matrices in a linear scaling fashion. In addition, a linear equation solver is supplied. In the sparse algebra routines the compressed sparse row (CSR) storage format is employed. The code is written in C/C++, but can easily embedded in Fortran code.

      If used for publication, please cite the following reference:
      S. Schweizer, J. Kussmann, B. Doser, and C. Ochsenfeld, J. Comp. Chem. 29, 1004 (2008).

       

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      DNA adenine-thymine fragments
      DNA with 16 adenine-thymine base pairs
      Description / Information

      Structures of DNAn fragments containing n=1,2,4,8,16 adenine-thymine base pairs. The original structures have been obtained by the Spartan package.

      If used for publication, please cite the following reference:
      B. Doser, D. S. Lambrecht, J. Kussmann, and C. Ochsenfeld, J. Chem. Phys. 130, 064107 (2009).

       

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      Modified Polyalanine Helices
      DNA with 16 adenine-thymine base pairs
      Description / Information

      Structures of model peptides consisting of a modified polyalanine helix in different protonation states. The original structures have been obtained by the Maestro package .

      If used for publication, please cite the following reference:
      C. V. Sumowski and C. Ochsenfeld,  J. Phys. Chem. A 113 , 11734 (2009).

       

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