New features:

• 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 and 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)

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 and gradients)
• NumForce handles frozen cartesian coordinates (option -frznuclei)
• NumForce and jobex: possibility to use RI-JK together with RI-MP2/RI-CC2 (option -rijk)

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