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News and Announcements => News and Announcements => Topic started by: turbomaster on July 26, 2017, 05:46:41 PM

Title: Turbomole 7.2 released
Post by: turbomaster 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