semi-numerical HF exchange for one- and two-component calculations
gradients for 2c-DFT energies
FDE, frozen density embedding (dscf module only)
O(N^4) implementation of SOS-CC2 excitation energies
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.
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.
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