T116-2024 Notification regarding BIOVIA TURBOMOLE 2025

Efficiency and user friendliness:

• Technical improvement in ricc2 & ccsdf12: redesigned non-linear eigenvalue solver for ADC(2), CC2, and CC3
• Enable all user-options for X2C arXiv 2407.21727
• Added Dyall basis sets of 3d elements and s block elements DOI: 10.5281/zenodo.7606547
• Automatically assign x2c-universal jbas for all all-electron relativistic basis sets
• Full support of initial guess from superposition of atomic densities in riper DOI: 10.1063/5.0209704
• Added new local hybrid functionals LHJ-HFcal,
  • TMHF, TMHF-3P, CHYF to TMoleXAddition of pob-DZVP-rev2 and pob-TZVP-rev2 basis sets and the corresponding ECPs, useful for periodic DFT calculations with riper
  • Dyall basis sets for the light elements
  • Added all basis sets and ECPs of Dolg
  • Restructured basen library for ECPs
• Added more finite nucleus parameters for comparison with other programs arXiv2407.21727
• Added subenergies for local hybrid functionals to output

• Plot of current density in 2c energy calculations DOI: 10.1063/5.0209704
• Add estimated Fermi-contact term based on density at nuclei only in X2C
• Improved approximate screening for calculations in strong magnetic fields DOI: 10.1063/5.0217246
• Options for external magnetic fields in the define program
• Bump LibXC to version 6.2.2.
• Improved user experience for LibXC: Functionals can now be called using their number OR their name.
• DFT 3rd derivatives have been re-implemented with large gains in efficiency.
• Improvements to overall performance of senex. Use screening more efficiently.
• Improved GPU performance for GW and especially BSE, including multi-GPU support for the latter.
• Added basis sets (orbital and auxiliary) for quantum protons (def2-TZVPP-mc, def2-QZVPPmc) for excellent performance within the new multicomponent DFT methods.
• Added adaptive integration grids for multicomponent DFT.
• New option for full incore RI-K TD-DFT calculations, speeding up cases where all intermediates fit into memory.
• $rigw variants are more robust when treating degenerate orbitals, leading to less symmetry breaking.
• Added additional options for TD-DFT NTO generation in proper.

Fixes:

• DFT-D4 gradients for dummy atoms fixed
• Generation of start orbitals using superposition of atomic densities now works for all supported point group symmetries
• define crash in ricc2 section of the general menu fixed
• corrected print out of self-consistent VV10 dispersion total energies
• dispersion parameters corrected for wB97X-D3
• large ricc2 jobs using the MPI parallelization on multiple nodes failed with MPI tag error, fixed
• fix NaN result for COSMO outlying charge correction in some special cases
• Bugfix for COSMO contribution to vibrational frequencies when using symmetry
• Fix OpenMP/MKL issues with geometry gradients of local hybrid functionals
• Fix OpenMP issues with MARI-J
• Fix GIMIC interface with diffuse basis sets, i.e. construction of MOL file
• Fix GIMIC interface for grid output, only allowed in C1 symmetry
• Add missing initializations and avoid boundary violations in all DFT-based modules
• Fix NumForce with 2c calculations
• Gradients for FINE cavity (COSMO) now available with the $use_contcav option
• Fixed issues with certain combinations of integral approximations with range-separated hybrid functionals in egrad.

Third party libraries have been updated to a newer and/or bugfixed version. For details, refer to the BIOVIA Program Directory at

[https://media.3ds.com/support/progdir/].