Author Topic: Turbomole 7.0 released  (Read 2021 times)

uwe

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Turbomole 7.0 released
« on: July 03, 2015, 10:09:09 am »
Dear Turbomole users,

Turbomole version 7.0 and TmoleX 4.1 have been released.

Release Notes of Turbomole 7.0
  • New features:

    • DFT calculations for periodic systems (new module: riper)
      riper is a module for the calculation of ground state energies for molecular and periodic systems at the RI-DFT level [1]
    • Low-scaling MP2 and MP2-F12 (new module: pnoccsd)
      The pnoccsd program contains pair natural orbital-based correlation methods (hybrid OSV-PNO approximation) with low-cost scaling for large systems. (currently restricted to MP2) [2,3] 
    • Two-component CCS, ADC(2), CIS(inf), and CC2 excitation energies and excited state transtition moments for ADC(2) and CC2 (ricc2) [4]
    • Self-defined and several pre-defined density functionals (ridft, rdgrad, dscf, grad, aoforce, escf) now available through the XCFun library version 1.99 (https://repo.ctcc.no/projects/xcfun/wiki)


  • Efficiency:

    • RI-RPA is now parallelized with OpenMP (rirpa)

  • Usability:

    • No program limitation for the number of atoms and the number of basis functions

    • New scripts and tools:
      • Interactive property program (new module: proper)
        proper is an interactive program for first-order properties (expectation values) from one-electron densities, population analysis, and generation of interface files for visualization
      • Energy decomposition analysis (EDA) (ridft and new module promowa)
      • Grimme PBEh-3c functional, including DFT-D3 and gCP [5]

    • TmoleX 4.1
      • Coupling to the 2D structure editor JChempaint [6]
      • 2-c ECPs
      • excited state potential energy scans
      • re-engineered the Orbital/Density Plot
      • remote machine administration simplified and extended

  • Bug fixes:

    • Automatic clean-up of memory by the SMP/GA version of ridft/rdgrad
      for stability.


Regards,

Your Turbomole Support Team



[1] Roman Lazarski, Asbjörn M. Burow, and Marek Sierka, Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods, Journal of Chemical Theory and Computation, Article ASAP, DOI: 10.1021/acs.jctc.5b00252 (http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00252)
[2] G. Schmitz, B. Helmich, C. Haettig. A O(N^3) scaling PNO-MP2 method using a hybrid OSV-PNO approach with an iterative direct generation of OSVs. Mol. Phys. 111, 2463-2476 (2013)
[3] G. Schmitz, C. Haettig, D.P. Tew. Explicitly correlated PNO-MP2 and PNO-CCSD and its application to the S66 set and large molecular systems. Phys. Chem. Chem. Phys. 16, 22167-33178 (2014)
[4] K. Krause and W. Klopper, Description of spin-orbit coupling in excited states with two-component methods based on approximate coupled-cluster theory, J. Chem. Phys., 142 (2015), 104109
[5] S. Grimme, J. G. Brandenburg, C. Bannwarth, A. Hansen JCP, submitted
[6] JChemPaint, https://jchempaint.github.io/
« Last Edit: July 07, 2015, 04:31:18 pm by uwe »