Release Notes of Turbomole 5.10
a) Methods
- Vibrational Raman intensities
using analytical derivatives of frequency-dependent TDHF and (hybrid) TDDFT polarizabilities
- Spin-Orbit Coupling
Two-component RI-Hartree-Fock and RI-DFT calculations with Spin-Orbit-ECPs (spin-orbit coupling)
- SCS-RI-MP2 (module ricc2):
energy and gradients (for closed-shell HF and UHF reference states, sequential & parallel implementation)
- Periodic Point Charges:
for HF and DFT, energy and gradient calculations
- DFT+D
DFT with dispersion, method of S. Grimme (reference: see manual)
- COSMO for RI-MP2 calculations (using rimp2 module)
- Properties:
- Merz-Kollman ESP fit
- Spin flipping for broken symmetry treatment (module define)
b) Efficiency
- RI-MP2/RI-CC2 (module ricc2):
gradients/properties for RI-HF-based RI-MP2 and RI-CC2 calculations (i.e. RI-JK approximation for Z-vector equation & gradients)
- NumForce:
- handles frozen cartesian coordinates (option -frznuclei)
- NumForce and jobex:
- possibility to use RI-JK together with RI-MP2/RI-CC2 (option -rijk)
c) Usability
- molecular orbital files can be kept in binary format
- tm2molden supports g-functions
- cube format for 3D grid files
- convert vibrational frequency output to G98 format
