Release Notes TURBOMOLE 7.7

Release Notes TURBOMOLE 7.8

New features

Two-component DFT using periodic boundary conditions (module riper) for relativistic effects: energies, gradients, stress-tensor https://arxiv.org/abs/2305.03817
Two-component SCF guess from (non-collinear) superposition of atomic densities https://arxiv.org/abs/2305.03817
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 and https://doi.org/10.1021/acs.jctc.3c00347
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
- damped quadratic response function for MCD and other induced spectra https://doi.org/10.1021/acs.jctc.3c00536
- CC2 Faraday A term for magnetic circular dichroism (MCD) spectra of molecules with degenerate excited states, https://doi.org/10.1021/acs.jctc.3c00536
Automatic conversion of electric field gradient (EFG) to nuclear quadrupole interaction (NQI) for EPR https://doi.org/10.1021/acs.jctc.1c01175
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
Two-component NMR Shifts with X2C/DLU-X2C, including finnuc and mSNSO https://doi.org/10.1063/5.0171509
Scalar-relativistic X2C/DLU-X2C NMR coupling constants, including finnuc https://doi.org/10.1021/acs.jctc.2c01248
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
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
rirpa: energy and analytical gradient for various sigma functionals https://doi.org/10.1063/5.0129524
The new LH23pt local hybrid with improved performance for core properties, implemented for energies, gradients and TDDFT. https://doi.org/10.1002/jcc.27211
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 , https://doi.org/10.1021/acs.jctc.2c00795 , https://doi.org/10.1063/5.0153463
Time-reversal symmetry breaking GW and Bethe-Salpeter equation methods, https://doi.org/10.1021/acs.jctc.3c00156
Natural virtual orbital generation, mainly for GW and BSE, https://doi.org/10.1063/5.0144469
Assessment of core ionized and excited states from TD-DFT and GW-BSE using the CVS approximation, https://doi.org/10.1063/5.0160265
Fast adaptive grid contour deformation GW methods (1c and 2c), https://doi.org/10.1063/5.0160265
Quantum mechanical part of photonic device and multiscale modeling, https://doi.org/10.1002/adfm.202301093
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

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
Superposition of atomic densities: Hückel occupation https://arxiv.org/abs/2305.03817
Automatic selection of isotopes for NMR and EPR according to experimental standards
New flag $epr for 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
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 $esenex and 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: 1. jogl library from 2.4.0 to 2.5.0-rc 2. CDK library from 2.7.1 to 2.8 4. Synthetica from 3.4.1 to 3.5.0 5. gson from 2.9.0 to 2.10.1 6. MariadbClient from 2.7.2 to 3.1.4 7. SQLite library 3.36.0.3 to 3.42.0.0 8. POI library from 5.2.2 to 5.2.3