TURBOMOLE Release Notes

TURBOMOLE Version 7.0 (July 2015)

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 [1,2] 
  • 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) [3,4]  
  • Two-component CCS, ADC(2), CIS(inf), and CC2 excitation energies and excited state transtition moments for ADC(2) and CC2 (ricc2) [5] 
  • 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 [6] 
  • TmoleX 4.1
    • Coupling to the 2D structure editor JChempaint [7]
    • 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. 

[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
J. Chem. Theory Comput. 2015, 11, 3029–3041

[2] L. Grajciar
Low-memory Iterative Density Fi tting
J. Comput. Chem. 2015, 36, 1521–1535

[3] G. Schmitz, B. Helmich, C. Hättig 
A O(N3) scaling PNO-MP2 method using a hybrid OSV-PNO approach with an iterative direct generation of OSVs
Mol. Phys. 2013, 111, 2463-2476.

[4] 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. 2014, 16, 22167-33178.

[5] 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. 2015, 142, 104109.

[6] S. Grimme, J. G. Brandenburg, C. Bannwarth, A. Hansen
J. Chem. Phys., submitted

[7] JChemPaint, https://jchempaint.github.io/