## TURBOMOLE: Program Package for ab initio Electronic Structure Calculations## TURBOMOLE Version 7.1
- DFT calculations for periodic systems (
**module riper**) [1]- analytic gradients now allow geometry optimization
- ECPs are available for energy and gradient calculations
- fractional occupation and smearing for metals
- band structure plots and visualization of the density
- DFT-D3 dispersion correction for energies and gradients
- RI-RPA gradients for unrestricted calculations (rirpa) [2]
- genetic algorithm for global structure optimization (see DoDo section in the manual) [3]
- COSMO isorad analytic gradients (rdgrad/grad)
- faster Davidson algorithm for TDDFT [4]
Nonorthonormal Krylov space methods in combination with RI methods yielding 2-5 fold speedups in (TD)HF and hybrid (TD)DFT response calculations - OpenMP/MPI parallel version of 2nd analytic derivatives (aoforce)
- pob-TZVP basis set added for periodic boundary condition RI-DFT [5]
- New scripts and tools:
- MD postprocessing tools for internal coordinates and rotational constants (log2int, log2rc)
- tm2ezspec - create input for ezspectrum (Franck-Condon factors, Krylov group: http://iopenshell.usc.edu/downloads/)
- panama - generate input for visualization of unrelaxed difference densities from escf output
- IBO (intrinsic bond orbital) analysis (proper)
- TmoleX 4.2:
- support of periodic boundary condition RI-DFT calculations
- visualization of band structures
- easier generation of user-defined building blocks in molecular builder
- generation of combinatorial libraries by automatic permutation of substitutives
[1] For details of the periodic boundary condition implementation, see [2] A. M. Burow, J. E. Bates, F. Furche, H. Eshuis [3] M. Sierka [4] F. Furche, B. T. Krull, B. D. Nguyen, J. Kwon [5] M. F. Peintinger, D. V. Oliveira, T. Bredow |