Author Topic: Turbomole 6.3.1 release  (Read 3719 times)

uwe

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Turbomole 6.3.1 release
« on: June 21, 2011, 11:21:37 am »
Dear Turbomole Users,

there is a new minor release of Turbomole 6.3 available to fix a couple of problems which have been reported by users and developers.

A new TmoleX release 3.2 is available with some new features and bug fixes.

Release notes

Turbomole 6.3.1 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

Best Regards,

The Turbomole Support Team