TURBOMOLE: Program Package for ab initio Electronic Structure Calculations

TURBOMOLE Version 7.2

New features:

  • VCD spectra (Hartree-Fock and DFT) [1] 
  • Vibrational frequency calculations with COSMO 
  • Periodic boundary conditions: [2] 
    • optimization of unit cells
    • density of state plots
    • plots of crystal orbitals
    • improved OpenMP parallelization
    • in core storage of RI integrals
  • Bethe-Salpeter excitation energies [3]
  • two-photon transition moments at CC2 level [4]
  • local hybrid functionals [5]
  • phosphorescense lifetimes using (SOC-PT-)CC2 [6]
  • AIM critical points (attractors, bonds, rings, others)
  • Fukui functions
  • PBE and PBE0 functionals for NMR chemical shieldings
  • new functionals: B97-3c and SCAN [7]
  • Nonadiabatic molecular dynamics using spin-unrestricted TDDFT [8]

Efficiency:

  • new and more stable TDDFT solver [9] 
  • faster and more stable RI-RPA
  • GlobalArray library removed, new shared-memory implementation for MPI jobs (ridft/rdgrad)
  • new OpenMP/MPI hybrid parallelization of dscf, grad, aoforce, ricc2, pnoccsd
  • internal full 64bit data model as default (former 'huge' version)

Usability:

  • reduced output of parallel versions (no slave.* files any more)
  • usage of internal 64bit data models lead to virtually no limitations for size of the molecules or memory usage
  • TmoleX 4.3
    • AIM (atoms in molecules) visualization of critical points
    • Project/Job management: change order of jobs, move jobs from on project to another project
    • better support for periodic boundary condition calculations (cif file import, optimization of the unit cell, weight derivatives,...)
    • builder with stereochemical description (R/S) and modifications
    • density of states
    • new job template editor
    • SMILES support (also in batch jobs)
    • easier and interactive generation of population properties (Mulliken, NBO, Loewdin, Wiberg, Paboon)
    • improved combinatorial library tool
  1. K. Reiter, M. Kuehn, and F. Weigend,
    Vibrational circular dichroism spectra for large molecules and molecules with heavy elements
    The Journal of Chemical Physics 146, 054102 (2017)
    DOI: http://dx.doi.org/10.1063/1.4974897
  2. R. Lazarski, A. M. Burow, L. Grajciar, M. Sierka,
    Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Method: Analytical Gradients
    J. Comput. Chem. 2016, 37, 2518-2526
    http://onlinelibrary.wiley.com/doi/10.1002/jcc.24477/full
  3. K. Krause, W. Klopper 
    Implementation of the Bethe-Salpeter equation in the TURBOMOLE program
    J. Comput. Chem. 2017, 38, 383-388 
    DOI: http://dx.doi.org/10.1002/jcc.24688
  4. D. H. Friese, C. Haettig, K. Ruud
    Calculation of two-photon absorption strengths with the approximate coupled cluster singles and doubles model CC2 using the resolution-of-identity approximation
    Phys. Chem. Chem. Phys. 2012, 14, 1175-1184
    DOI: http://dx.doi.org/10.1039/C1CP23045J
  5. H. Bahmann, M. Kaupp 
    Efficient self-consistent implementation of local hybrid functionals
    J. Chem. Theory Comput., 11, 1540-1548, (2015)
    DOI: http://dx.doi.org/10.1021/ct501137x 

    S. Klawohn, H. Bahmann, M. Kaupp 
    Implementation of molecular gradients for local hybrid density functionals using seminumerical integration techniques  
    J. Chem. Theory Comput. 12, 4254-4262, (2016)
    DOI: http://dx.doi.org/10.1021/acs.jctc.6b00486
        
    T. M. Maier, H. Bahmann, M. Kaupp
    Efficient semi-numerical implementation of global and local hybrid functionals for time-dependent density functional theory.
    J. Chem. Theory Comput. 11, 4226-4237, (2015)
    DOI: http://dx.doi.org/10.1021/acs.jctc.5b00624
  6. B. Helmich-Paris, C. Haettig, C. van Wuellen
    Spin-Free CC2 Implementation of Induced Transitions between Singlet Ground and Triplet Excited States
    J Chem Theory Comput. 2016, 12(4), 1892-904
    DOI: https://doi.org/10.1021/acs.jctc.5b01197
  7. SCAN: https://arxiv.org/ftp/arxiv/papers/1511/1511.01089.pdf
    B97-3c: S. Grimme et al, in preparation
  8. J. C. Vincent, M. Muuronen, K. C. Pearce, L. N. Mohanam, E. Tapavicza, F. Furche
    That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde Photodissociation
    J. Phys. Chem. Lett., 7, (2016), 4185 - 4190
    http://dx.doi.org/10.1021/acs.jpclett.6b02037
  9. F. Furche, B. Krull, B. D. Nguyen, J. Kwon
    Accelerating molecular property calculations with nonorthonormal Krylov space methods
    J. Chem. Phys., 144, (2016), 174105
    DOI: http://dx.doi.org/10.1063/1.4947245