Author Topic: Turbomole 7.1 released  (Read 1536 times)

turbomaster

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Turbomole 7.1 released
« on: July 19, 2016, 04:06:27 pm »
Dear Turbomole users,

Turbomole version 7.1 and TmoleX 4.2 have been released.

Release Notes of Turbomole 7.1

  • New features:
    • DFT calculations for periodic systems (module riper) [1]
      • Analytic gradients now allow geometry optimization
      • ECPs are available for energy and gradient calculations
      • fractional occupation and smearing for metals
      • band structure plots and visualization of the density
      • DFT-D3 dispersion correction for energies and gradients

       
    • RI-RPA gradients for unrestricted calculations (rirpa) [2]
    • genetic algorithm for global structure optimization (see DoDo section in the manual) [3]
    • COSMO isorad analytic gradients (rdgrad/grad)

  • Efficiency:
    • faster Davidson algorithm for TDDFT [4]
         Nonorthonormal Krylov space methods in combination with RI methods
         yielding 2-5 fold speedups in (TD)HF and hybrid (TD)DFT
         response calculations. 
    • OpenMP/MPI parallel version of 2nd analytic derivatives (aoforce) 
    • pob-TZVP basis set added for periodic boundary condition RI-DFT. [5] 

  • Usability:
    • New scripts and tools: 
      • MD postprocessing tools for internal coordinates and rotational constants (log2int, log2rc)
      • tm2ezspec - create input for ezspectrum (Franck-Condon factors, Krylov group: http://iopenshell.usc.edu/downloads/ )
      • panama - generate input for visualization of unrelaxed difference densities from escf output
      • IBO (intrinsic bond orbital) analysis (proper)

         
    • TmoleX 4.2: 
      • support of periodic boundary condition RI-DFT calculations 
      • visualization of band structures 
      • easier generation of user-defined building blocks in molecular builder 
      • generation of combinatorial libraries by automatic permutation of substitutives 

Regards,

Your Turbomole Support Team

[1] For details of the periodic boundary condition implementation, see
     http://www.sierkalab.com/publications/2015-2
     http://www.cup.uni-muenchen.de/pc/burow/
     and the list of publications on those sites

[2] Analytical First Order Molecular Properties and Forces Within The Adiabatic Connection Random Phase Approximation
     A. M. Burow, J. E. Bates, F. Furche, H. Eshuis
     J. Chem. Theory Comput., 2014, 10 (1), 180-194
     http://pubs.acs.org/doi/abs/10.1021/ct4008553

[3] Synergy between theory and experiment in structure resolution of low-dimensional oxides.
     M. Sierka
     Prog. Surf. Sci. 2010, 85, 398-434
     http://dx.doi.org/10.1016/j.progsurf.2010.07.004

[4] Accelerating molecular property calculations with nonorthonormal Krylov space methods,
     F. Furche, B. T. Krull, B. D. Nguyen, J. Kwon
     J. Chem. Phys. 2016, 144, 174105
     http://dx.doi.org/10.1063/1.4947245

[5] Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations.
     M.F. Peintinger, D. V. Oliveira, T. Bredow
     J. Comput. Chem. 2013, 34(6), 451-9
     http://dx.doi.org/10.1002/jcc.23153