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TU Berlin

Inhalt des Dokuments

Software

Programs for Computational Quantum Chemistry

  • Gaussian09 [1]
  • Turbomole [2] – Developers License

    • Turbomole6.3
    • Turbomole5.10 incl. our own developed local hybrid functionals

  • CosmoTherm [3]
  • Dalton2011 [4]
  • Schrödinger Software [5] (Jaguar & Maestro)
  • ADF2010 [6] + Graphical Use Interface
  • DIRAC11 [7]
  •      ReSpect/MAG [8] (Program for Accurate Calculations of Molecular Properties)
  •      mDKS-ReSpect [9]  (Program for Full-Relativistic – 4-Component – Calculations)
  • DGrid [10]
  • ParaView [11]
  • Molekel [12]
  • Molden [13]

Compiler

  • Portland Compiler [14] for C, C++, Fortran (77,90,95) High Performance Fortran: 
    Versionen:  8.0, 9.0, 10.0
    http://www.math.tu-berlin.de/iuk/computeserver/software/ [15]
  • Intel Compiler [16] for C, C++, Fortran (77,90,95): [Numeric Cluster]
    Versionen:  10.1.018, 11.0.069, 11.1.064
    http://www.math.tu-berlin.de/iuk/computeserver/software/ [17]
  • OpenMPI [18] für Intel and Portland Compiler: [Numeric Cluster]
    Versions:  1.3.2, 1.4.2
    http://www.math.tu-berlin.de/iuk/computeserver/software/ [19]

Prof. Dr. M. Kaupp
Theoretical Chemistry
Quantum Chemistry
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