TURBOMOLE 7.8 release notes
Two-component periodic DFT, TDDFT-ris, extended frozen-density embedding, CC2 damped response and relativistic NMR and EPR.
This is an earlier version. The current release is TURBOMOLE 8.0.
New features
- Two-component DFT using periodic boundary conditions (module riper) for relativistic effects: energies, gradients, stress-tensor https://arxiv.org/abs/2305.03817 (opens in a new tab)
- Two-component SCF guess from (non-collinear) superposition of atomic densities https://arxiv.org/abs/2305.03817 (opens in a new tab)
- TDDFT-ris: two orders of magnitude speedup for hybrid TDDFT calculations with a minimal auxiliary basis-set
- Extended functionalities for frozen-density embedding (FDE):
- fast FDE without supermolecular steps in dscf and ridft including OMP and MPI parallel versions
- FDE(ECP) to account for Pauli repulsion
- coupling to ricc2 and pnoccsd
- arbitrary number of subsystem https://doi.org/10.1063/5.0100393 (opens in a new tab) and https://doi.org/10.1021/acs.jctc.3c00347 (opens in a new tab)
- CC2 damped response theory (Complex Polarization Propagator) for the calculation of spectra in regions with high density of states
- damped linear response function for UV-vis and ECD https://doi.org/10.1063/5.0042759 (opens in a new tab)
- damped quadratic response function for MCD and other induced spectra https://doi.org/10.1021/acs.jctc.3c00536 (opens in a new tab)
- CC2 Faraday A term for magnetic circular dichroism (MCD) spectra of molecules with degenerate excited states, https://doi.org/10.1021/acs.jctc.3c00536 (opens in a new tab)
- Automatic conversion of electric field gradient (EFG) to nuclear quadrupole interaction (NQI) for EPR https://doi.org/10.1021/acs.jctc.1c01175 (opens in a new tab)
- EPR Euler transformations for g-tensor, HFC, EFG, NQI
- 1c g-tensor with common gauge origin to complement the GIAO results https://doi.org/10.1021/acs.jpca.2c03579 (opens in a new tab)
- Two-component NMR Shifts with X2C/DLU-X2C, including finnuc and mSNSO https://doi.org/10.1063/5.0171509 (opens in a new tab)
- Scalar-relativistic X2C/DLU-X2C NMR coupling constants, including finnuc https://doi.org/10.1021/acs.jctc.2c01248 (opens in a new tab)
- Zero-field splittings, supporting effective Pauli operator, SNSO, or SOMF, X2C/DLU-X2C available, including finnuc https://doi.org/10.26434/chemrxiv-2023-2kh59-v2 (opens in a new tab)
- hfacm script: Enhanced support for double hybrids and Adiabatic connection model functionals
- The range-separated local hybrid functional wLH22t (implemented for ground state DFT, TDDFT and gradient calculations) can be accessed by the wlh22t keyword.
Note that the 7.7 version links to different parameters than finally published https://doi.org/10.1021/acs.jctc.2c00782 (opens in a new tab) - rirpa: energy and analytical gradient for various sigma functionals https://doi.org/10.1063/5.0129524 (opens in a new tab)
- The new LH23pt local hybrid with improved performance for core properties, implemented for energies, gradients and TDDFT. https://doi.org/10.1002/jcc.27211 (opens in a new tab)
- Strong-correlation corrected local hybrids (scLH22ta, scLH22t, scLH23t-mBR, scLH23t-mBR-P) and strong-correlation corrected range-separated local hybrids (wLH23tE, wLH23tdE, wLH23tP, wLH23tdP, wLH23tB, wLH23tdB). https://doi.org/10.1063/5.0058917 (opens in a new tab) , https://doi.org/10.1021/acs.jctc.2c00795 (opens in a new tab) , https://doi.org/10.1063/5.0153463 (opens in a new tab)
- Time-reversal symmetry breaking GW and Bethe-Salpeter equation methods, https://doi.org/10.1021/acs.jctc.3c00156 (opens in a new tab)
- Natural virtual orbital generation, mainly for GW and BSE, https://doi.org/10.1063/5.0144469 (opens in a new tab)
- Assessment of core ionized and excited states from TD-DFT and GW-BSE using the CVS approximation, https://doi.org/10.1063/5.0160265 (opens in a new tab)
- Fast adaptive grid contour deformation GW methods (1c and 2c), https://doi.org/10.1063/5.0160265 (opens in a new tab)
- Quantum mechanical part of photonic device and multiscale modeling, https://doi.org/10.1002/adfm.202301093 (opens in a new tab)
- Quadratic response from the Bethe-Salpeter equation
- Support for gauge-invariant cMGGAs for excited-state gradients and dipole moments in egrad and support for MGGAs and gauge-invariant cMGGAs for (dynamic) hyperpolarizabilities and two-photon absorption cross-sections in escf https://doi.org/10.1021/acs.jctc.3c00259 (opens in a new tab)
Enhancements
- Improved parallel (OpenMP) performance of periodic DFT (riper)
- Simplified COSMO input (automatic selection of dielectric constant and refractive index based on solvent name for many solvents)
- Add soscal throughout all spin-orbit features in ridft, rdgrad, escf, mpshift, riper
- Automatic orbitalshift for 2c SCF (previously automatic was read but ignored, i.e. closedshell shift was used) https://arxiv.org/abs/2305.03817 (opens in a new tab)
- Superposition of atomic densities: Hückel occupation https://arxiv.org/abs/2305.03817 (opens in a new tab)
- Automatic selection of isotopes for NMR and EPR according to experimental standards
- New flag
$eprfor simultaneous calculation of all EPR properties (HFC, g-tensor, EFG/NQI, ZFS) with restart option - Compatibility with the “treams” package for the simulation of multiscale and photonic devices https://github.com/tfp-photonics/treams/tree/main (opens in a new tab)
- Further improved seminumerical algorithms, improved available small grids
- All GW and BSE functionality is now fully available on GPUs
- Basis Sets:
- addition 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
- Fixes:
- fix NICS output for large distances and correct wording
- fix libxc output with D3 in aoforce
- fixed input for pseudospectral methods in mpshift, redirects to senex
- improved GIMIC interface, i.e. delete files which are not needed for GIMIC Version 2
- fixed memory leaks for LHF gradients
- fix DFT grids with fullshell in mpshift
- fix simultaneous use of
$esenexand LHF in mpshift - fix keyword
$intsdebug - fixed memory leaks in evib
TmoleX
- New method GW and excitation energies based on GW using BSE (Bethe-Salpeter Equations) available in the graphical user interface
- List of files to copy back from external runs is now customizable
- When working with several displays which use different scaling factors, users experienced issues with incorrect sizing of dialogs and missing scrollbars. These issues have been fixed and the UI should appear appropriately
- The default fonts and font sizes of the Solvation Chemistry application UIs was changed for better readability if scaling of the display is used
- The following third party libraries have been updated to a newer and/or bugfixed version:
- jogl library from 2.4.0 to 2.5.0-rc
- CDK library from 2.7.1 to 2.8
- Synthetica from 3.4.1 to 3.5.0
- gson from 2.9.0 to 2.10.1
- MariadbClient from 2.7.2 to 3.1.4
- SQLite library 3.36.0.3 to 3.42.0.0
- POI library from 5.2.2 to 5.2.3