TURBOMOLE: Program Package for ab initio Electronic Structure Calculations

TURBOMOLE Version 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

[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]  A. M. Burow, J. E. Bates, F. Furche, H. Eshuis
Analytical First Order Molecular Properties and Forces Within The Adiabatic Connection Random Phase Approximation
J. Chem. Theory Comput. 2014, 10, 180-194

[3] M. Sierka
Synergy between theory and experiment in structure resolution of low-dimensional oxides
Prog. Surf. Sci. 2010, 85, 398-434.

[4] F. Furche, B. T. Krull, B. D. Nguyen, J. Kwon
Accelerating molecular property calculations with nonorthonormal Krylov space methods
J. Chem. Phys. 2016, 144, 174105.

[5] M. F. Peintinger, D. V. Oliveira, T. Bredow
Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations
J. Comput. Chem. 2013, 34, 451-459.