TURBOMOLE

Release Notes

Facebook

Release Notes TURBOMOLE 7.7

New features and enhancements

  • EPR g-tensors: spin-orbit perturbation theory and self-consistent spin-orbit X2C. Includes finite nucleus model for the scalar, (modified) screened nuclear spin-orbit approximation, local approximation (DLU), all functionals up to local hybrids, gauge-including atomic orbitals (GIAOs) for Hartee-Fock, LSDA, GGA, meta-GGA and (range-separated) hybrid density functional approximations, COSMO, see DOI: 10.1021/acs.jpca.2c03579, DOI: 10.1021/acs.jctc.1c01175, DOI: 10.1063/5.0100439
  • Spin-orbit two-component X2C NMR spin-spin coupling constants, includes finite nucleus model for both the scalar and the vector potential, (modified) screened nuclear spin-orbit approximation, local approximation (DLU), all functionals up to local hybrids, COSMO DOI: 10.1021/acs.jctc.1c00167
  • NMR spin-spin coupling constants with the Bethe-Salpeter equation (BSE) and the Greens function GW method DOI: 10.1021/acs.jctc.1c00999
  • Hyperfine coupling constants: non-relativistic, scalar-relativistic, spin-orbit perturbation theory, and self-consistent spin-orbit X2C. Includes finite nucleus model for both the scalar and the vector potential, (modified) screened nuclear spin-orbit approximation, local approximation (DLU), all functionals up to local hybrids, COSMO, see
    DOI: 10.1021/acs.jpca.1c07793, DOI: 10.1021/acs.jpca.2c03579, DOI: 10.1021/acs.jctc.1c01027, DOI: 10.1063/5.0100439
  • Open-shell paramagnetic NMR shielding constants: non-relativistic, scalar-relativistic, and spin-orbit perturbation theory with X2C or DLU-X2C DOI: 10.1021/acs.jpca.1c07793, DOI: 10.1021/acs.jpca.2c03579
  • LDAs and GGAs in magnetic fields, excited states in magnetic fields using TD-DFT, https://doi.org/10.1021/acs.jctc.2c00232
  • Core valence separation (CVS) approximation for computing core excitations with ricc2 at the CC2 and ADC(2) level
  • Complex polarization propagator (CPP) approach in ricc2 to compute CC2 one-photon absorption and ECD spectra pointwise on a frequency grid without diagonalization
  • One-particle energies (IPs and EAs) using the GKS-spRPA functional. Analytic continuation option for O(N4) computation of one-particle energies
  • New keyword to enable the fast TDDFT-as method which resembles the various Tight-Binding TDDFT approaches like TDDFT+TB as described in DOI: 10.1063/5.0020545
  • New local hybrid functionals TMHF and TMHF-3P derived from first principles DOI: 10.1063/5.0100439
  • Current density response for NMR shielding constants, paramagnetic NMR orbital part and EPR g-tensors using meta-GGAs and local hybrid functionals DOI: 10.1063/5.0103898
  • Current density functional framework for spin-orbit coupling: energies, gradients, excitation energies, NMR properties, and EPR properties DOI: 10.26434/chemrxiv-2022-4q7x7-v2
  • Energy-based plasmonicity index, DOI: https://doi.org/10.1063/5.0078230
  • VCD and IR (damped) polarizabilities for T-matrices
  • Implementation of range-separated local hybrid functionals for energies, ground state gradients and TDDFT excitation energies, with support for user-defined functional input
  • Implementation of a frequency sampling strategy in the contour deformation (CD) GW approximation, facilitating the calculation of multiple and low-lying quasiparticle energies
  • Multipole-accelerated resolution of the identity (MARI-J) for escf and egrad
  • ‘roothome’ option for ricc2 to converge to higher-lying roots guided by an input guess vector
  • Generalized two-component local hybrid calculations: calibration function, libxc interface, all local mixing functions, corrected memory handling, and improved efficiency, completely reworked 2c code for stability DOI: 10.1063/5.0100439
  • Relativistic picture-change correction (DKH, BSS, X2C, DLU) for all expectation values in proper and moloch, including virial theorem based on DOI: 10.1080/00268976.2020.1755064
  • Nuclear electric field gradient and nuclear quadrupole interaction tensor with relativistic Hamiltonians (DKH, BSS, X2C, DLU) DOI: 10.1021/acs.jctc.1c01175
  • Current-dependent metaGGA functionals in magnetic fields (GS+ES), DOI: https://doi.org/10.1021/acs.jpclett.2c01082
  • Added basis sets
  • Property-optimized basis sets (def2-SVPD, TZVP(P)D, QZVP(P)D) extended to lanthanides
  • Jensen’s pcH, pcX, ccJ
  • IGLO-II and IGLO-III
  • Decontracted x2c-type basis sets for NMR couplings
  • Even-tempered reference basis set
  • Other features via Libxc V5.2.3
  • r2SCAN hybrids (r2SCANh, r2SCAN0, r2SCAN50) with dispersion correction
  • Added various possibilities to define own functionals
  • Arbitrary functionals can now be combined
  • Functionals can now be specified using either their number of name identifier
  • Interfaces:
    • reworked interface for ring currents with GIMIC DOI: 10.1021/acs.jpca.1c07793
    • added enhanced polarizability interfaces in escf for T-matrix formalism
  • Efficiency enhancements:
    • just-in-time code generation for seminumerical algorithms leading to significant speedups
    • NVidia GPU support under Linux for selected 2nd derivative DFT properties, GW and BSE
  • TmoleX:
    • an alternative solver for the basic self-consistent field (SCF) solutions for Hartree-Fock or DFT can be enabled. This new Augmented Roothaan-Hall (ARH) algorithm can be activated as an option if the default settings do not lead to convergence in complex electronic structure cases
    • sum formula of molecules are shown in batch job table and result overviews
    • for transition state optimizations Hessian data from external sources or other jobs can be added manually to the input data to avoid re-calculation of this time consuming task
    • new option in the 3D molecular builder to run pre-optimizations using xTB in parallel on more than one core
    • selection of atoms in the gradient viewer of the 3D Molecular Builder of TmoleX is enabled to display labels and add measurements

Fixed Defects in TmoleX

  • For T and Th symmetry TmoleX displayed the number of electrons incorrectly in the Molecular Attributes panel. The error was in the visualization only, TURBOMOLE calculations have not been affected
  • The COSMOview molecule viewer showed inaccessible grey areas if the display of the molecule was enlarged (scaling of display > 100%). This problem is resolved
  • For Lithium TmoleX failed to read in def2-QZVP and dhf-QZVP basis sets
  • The creation of 3D electron density distributions (.plt, .plv) which can be visualized using BIOVIA TURBOMOLE was not working if used from an environment variable, which is fixed now. A workaround was available (direct call of the 3D electron density distribution program)