Author Topic: Turbomole 7.2 released  (Read 565 times)

turbomaster

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Turbomole 7.2 released
« on: July 26, 2017, 05:46:41 pm »
TURBOMOLE V7.2 has been released (July 2017)

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 one 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • 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
  • SCAN: https://arxiv.org/ftp/arxiv/papers/1511/1511.01089.pdf
    B97-3c: S. Grimme et al, in preparation
  • 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
  • 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
« Last Edit: July 26, 2017, 07:05:46 pm by turbomaster »