TURBOMOLE Release Notes

TURBOMOLE Version 6.3.1

Turbomole 6.3.1 (June 2011) corrects or changes:

  • DFT-D3 in version 6.3 had problems when using ECPs, in such cases the original code of the Grimme group has not been invoked correctly and wrong dispersion parameters have been used. With default Turbomole/Karlsruhe basis sets this did occur for all elements beyond Kr
  • RI-CC2 excited state gradient problems in some rare cases where the program stopped in 6.3
  • COSMO + dscf in parallel jobs gave I/O problems in some cases at the end of the job
  • TDDFT + COSMO need more balanced thresholds for integral screening, for very small symmetric molecules and many excited states TDDFT did not converge in 6.3
  • ScaLAPACK turned out to be very slow on clusters with a slow network, here the Turbomole-own parallel linear algebra routines are faster. Now users can add $parallel_platform cluster to the control file to switch off the usage of ScaLAPACK

TmoleX 3.2:

  • includes Turbomole 6.3.1
  • new possibility to control the assignment of ECPs to the basis sets
  • problems with potential energy scans running on remote systems removed
  • various minor changes