TURBOMOLE V7.7 released

[uwe]

TURBOMOLE V7.7 has been released (December 2022)

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

New features

• 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, and COSMO.
  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.
  DOI: 10.1021/acs.jpca.1c07793, DOI: 10.1021/acs.jpca.2c03579, DOI: 10.1021/acs.jctc.1c01027, DOI: 10.1063/5.0100439[/ul]
• 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,
  
• LDAs and GGAs in magnetic fields, excited states in magnetic fields using TD-DFT,
  DOI: 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
  
• Energy-based plasmonicity index
  DOI: 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: 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
    
• Speed 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 newly supported features and job types:
  
  • 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).