TURBOMOLE 7.1 version released

Dear TURBOMOLE users,

TURBOMOLE version 7.1 and TmoleX 4.2 have been released.

Release notes about new features are given below.


IMPORTANT NOTES


  1. 32-bit operating systems are not supported any more
  2. TmoleX 4.2 is being shipped with a new Java version and new graphics library for OpenGL.
    You might need to update your graphics card drivers to be able to visualize molecules, orbitals, etc.

Release Notes of TURBOMOLE 7.1

a) New features:

  • DFT calculations for periodic systems (riper) [1]
    • Analytic gradients now allow geometry optimizations
    • 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)

b) 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]

c) 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: 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-definded 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/
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

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