Turbomole的最新版本為6.4版本
DFT/TDDFT：RI-RPA
+ 二階導(dǎo)數(shù)分析(aoforce模塊)
+ TDDFT 激發(fā)態(tài)能量計算和結(jié)構(gòu)優(yōu)化(escf和egrad模塊)
+ CCSD和CCSD(T) (ricc2模塊)
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)
優(yōu)化后的Gaussian基組外加彌散函數(shù)到Karlsruhe基組：def2-SVPD, def2-TZVPD, def2-QZVPD
post-Hartree-Fock:
CCSD excitation energies
O(N4) 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:
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 will be available in addition to the default version. 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 paint-tool
+ job templates can handle multi-jobs, for example
+ 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 Lorentz 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
