TURBOMOLE V7.9 released

[uwe]

TURBOMOLE V7.9 has been released (December 2024)

see https://www.turbomole.org/turbomole/release-notes-turbomole-7-9/


New features

• ricc2: PTED-COSMO and PTED-PE for excitation energies with CC2
• ccsdf12: CC3 singlet excitation energies (for a closed-shell Hartree-Fock reference)
• Density Functional Embedding Theory (DFET)
  
  • Partitioning of the system into active and environment subsystems
  • Account for environmental effects via DFT-based embedding potential
  • Frozen Density Embedding (FDE) or Projection-based Embeddig (PbE)
  • Freeze and Thaw method available
  • Molecular DFT embedded in periodic DFT
  • Periodic-in-Periodic embedding
  • Wave function methods (MP2, CCSD(T), …) embedded in DFT
  • Excitation energies using Wave Function Theory (e.g. CC2) embedded in DFT
  • Extension to Real-Time Time Dependent Density Functional Theory (RT-TDDFT) embedded in DFT
• Basis set gradients with respect to contraction coefficients in DFT
• Mössbauer contact densities and effective contact densities with relativistic effects and HF/DFT/RPA/MP2/CC2 arXiv 2407.21727
• Scalar-relativistic and non-relativistic EPR hyperfine couplings in post-HF and post-KS approaches DOI: 10.1021/acs.jpca.4c03794
• Modified SNSO parameters of the Li group (UW): universal and row-dependent Dirac-Coulomb/Dirac-Coulomb-Breit approaches DOI: 10.1021/acs.jctc.3c00479
• Low-scaling DLU-X2C approach, modified DLU(NB), for all relativistic implementations (Energies, Gradients, NMR, EPR, etc.)
• Introduced the Gaussian charge model for COSMO for vdW cavities with Lebedev grids, leading to fully consistent geometry gradients and Hessians DOI: 10.1021/acs.jctc.4c00052
• GOSTSHYP for high pressure simulations, fully consistent analytical gradients and excited states with HF/DFT
• Berry curvature and Berry charges for calculations in finite magnetic fields with HF/DFT
• Berry curvature induced by relativistic effects (X2C) with HF
• Single-Hessian thawed Gaussian approximation for simulating anharmonic vibronic spectra DOI:10.1021/acs.jctc.2c00030
• Non-linear response from the Bethe-Salpeter equation for two-photon absorption and hyperpolarizabilities. (escf)
• Complex response ($damped_response) for non linear-response within TD-DFT and BSE. (escf)
• Calculation of linear (electric and magnetic parts) and non-linear (electric parts) T-matrices for optical excitations for cutting edge multiscale light-matter simulations. (escf)
• Calculation of linear (electric and magnetic parts) T-matrices and polarizabilities for vibrational excitations. (aoforce, NumForce)
• New class of highly advanced density functional approximations based on general Fermion interactions: CHYF. Best in class performance for TD-DFT, NMR and other properties paired with excellent numerical stability. (all modules)
• Multicomponent DFT (keyword $mcdft) allowing to treat another fermion (e.g. protons, muons, positrons ...) Type of Fermion is arbitrary, relativistic corrections available for any Fermion. (ridft)
• Multicomponent RPA and GW framework; i.e. you can calculate the correlation and binding energies of another fermion to an electronic system. (escf)
• Initial multicomponent time-dependent DFT implementation to calculate light-matter interactions of other fermions in an electronic system. (escf)
• Spin-orbit coupling matrix elements (SOCMEs) for TD-DFT and BSE between ground and excited states, as well as between excited states. (proper)

Enhancements, 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 TMoleX
• Added more finite nucleus parameters for comparison with other programs arXiv 2407.21727
• 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-QZVPP-mc) 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.

TmoleX

• TmoleX supports grid sizes 3a, 4a and 5a which are recommended to be used in relativistic X2C calculations.
• New basis sets for periodic DFT calculations are added to TmoleX (pob-TZVP-def2, pob-DZVP-def2).
• A warning is displayed in case of periodic DFT calculations using molecular basis sets.
• The option in the TmoleX Start Job panel to enter memory usage, disk space and no. of CPUs can be customized and saved in Preferences/Jobs.
• Fixes Defects
  
  • TmoleX failed to run spin-orbit coupling two-component relativistic calculations if heavy atoms require two-component ECPs. 
  • The library Apache Xalan(Java) v2.7.0, which was identified as vulnerable by CVE-2014-0107, and CVE-2022-34169 was updated to version v2.7.3, which remediates the vulnerabilities. 
  • In case of two-component relativistic calculations, TmoleX showed the non-relativistic start orbitals only in the Molecular Attributes table.
  • Remote numerical 2nd derivatives using NumForce from Windows to Linux systems have failed because of system limitations under Windows for allowed file names.   
  • In the 3D builder when entering a total charge for a molecule in the pre-optimization window, the calculation ran without charge when xTB is used as preoptimizer. 
  • Remote jobs when started from a Windows client which generated difference densities for excited states lead to 3D data failed to be visualized. 
  • TmoleX assigned a wrong basis set for element Ba if a def2- basis set is assigned. It used the initially published version of Ba basis set in PCCP, 2005, 7, 3297 and not the updated one.   
  • The DFT-D3 dispersion parameters for the ωB97X-D3 functional are set to the published values of the original paper https://pubs.acs.org/doi/10.1021/ct300715s 
  • Using Bethe-Salpeter method to calculate UV/Vis spectra failed to run on remote systems.
  • Natural Transition Orbitals (NTOs) were not computed under Windows due to an error in the proper.exe module.
  • S² values of old calculation survived in the control file and were shown for subsequent closed shell calculations as result. 
  • DIIS damping parameters entered in TmoleX are used in periodic DFT calculations.
  • 3D grid of localized molecular orbitals created from the proper command line tool did not always show up in the list of available data for the 3D visualization in TmoleX
  • Error message appeared every time visualizer was opened after completion of bond angle scan (angle in a ring)