Dear Turbomole users,
Turbomole version 6.4 and TmoleX 3.3 have been released.Release Notes of Turbomole 6.4- New features:
- DFT/TDDFT:
- RI-RPA
- non-adiabatic TDDFT surface hopping
- spin-flip TDDFT
- semi-numerical HF exchange for one- and two-component calculations
- gradients for 2c-DFT energies
- FDE, frozen density embedding (dscf module only)
- post-Hartree-Fock:
- O(N^4) implementation of SOS-CC2 excitation energies
- Efficiency:
- parallel SMP version for CCSD(F12)
- parallel MPI versions of dscf and grad can skip time demanding pre-job step which determines the task distribution for large molecules by setting environment variable
$SKIP_PARASTAT=yes
NOTE: use with care, it assumes that you are not using more CPUs than symmetry non-redundant shells. - max. number of CPUs for parallel MPI jobs increased to > 2000
- new option 'nocheck' for point charges skips check for overlapping point charges and correct symmetry. Significantly faster if many point charges are given.
- new version of Platform MPI (8.2) is included in the Turbomole distribution, for details see:
www.platform.com/cluster-computing/platform-mpi/features-benefits
- Usability:
- new script 'DRC' for performing dynamic/intrinsic reaction coordiante calculations
- interface to the hotfcht program from R. Berger http://fias.uni-frankfurt.de/~berger/group/hotFCHT/index.html
- full 64bit version with 'huge' parameter set (up to 1400 atoms) for Linux systems are available upon request. Those binaries will use more memory and run a bit slower, but should be able to use a more or less unlimited amount of memory and disk space.
- TmoleX 3.3
- molecular builder with new simple draw-tool
- job templates can handle user-defined multi-jobs, for example
- geometry optimization with subsequent vibrational frequencies calculation
- optimize with small basis set, then with larger basis set, then run single-point MP2 or CCSD(T) energy calculation
- run jobs using different density functionals at a time
- job templates available for COSMO files as needed for the COSMO-RS TZVPD-FINE level
- combine results from different jobs, including export to Excel file and (for simple organic molecules) 2D graphics
- New viewer for spectra, including broadening of lines using Lorentzian or Gaussian
- finite temperature contributions from vibrational frequencies
- POV-Ray export of molecular orbitals
- support of DFT-D3 with BJ damping
- diffuse basis functions def2-SVPD, def2-TZVPD, def2-QZVPD supported
- new FINE cavity for COSMO single-point energies can be chosen
Regards,
Your Turbomole Support Team
