T74-2025 - Notification regarding BIOVIA TURBOMOLE 2026

We are providing this Technical Note to inform you about the release of BIOVIA TURBOMOLE 2026 which includes the following enhancements and fixed defects:

DEC | 12th, 2025

Program

BIOVIA TURBOMOLE

Operating System

All supported operating systems

Description

We are providing this Technical Note to inform you about the release of BIOVIA TURBOMOLE2026 which includes the following enhancements and fixed defects:

Enhancements

This release of BIOVIA TURBOMOLE includes the following enhancements.

User StoryDescription
SOLCHEM-2544

TURBOMOLE V8.0 Command Line Release Notes

New features:

  • ricc2 with solvation models: analytic ground-state gradients for MP2 and CC2 and analytic excited-state gradients for ADC(2) and CC2 with COSMO and PE with the self-consistent PTED coupling scheme
  • CCSDR(T) and CCSDR(3) perturbative triples corrections to CCSD excitation energies
  • The ωLH25tdE strong-correlation-corrected range-separated local hybrid functional (DOI: 10.1021/acs.jctc.5c00699), the LH24x local hybrid with an x-LMF (DOI: 10.1063/5.0233312), and the new local hybrids LH24n-B95, LH24n (DOI: 10.1021/acs.jctc.4c01503), and LH25nP (DOI: 10.26434/chemrxiv-2025-q3mzp-v2) with neural-network-based LMFs have been added to the ridft module, as well as to the rdgrad module for analytical gradients
  • Frozen-core analytical gradients added for RIRPA for both closed and open-shell systems
  • Current-dependent meta-GGAs for RT-TDDFT
  • Spin-orbit two-component Fock exchange for HF theory as well as global hybrids and range-separated hybrid functionals with periodic boundary conditions in riper (DOI: 10.1103/PhysRevB.109.165144)
  • Spin-orbit two-component Scalmani-Frisch formalism with current-dependent meta-GGAs and local hybrids in ridft, rdgrad, and riper (DOI: 10.1063/5.0246433)
  • Regularized spin-orbit two-component Scalmani-Frisch formalism with all functional classes for molecules and materials in ridft, rdgrad, and riper
  • Decomposition of two-component relativistic EPR hyperfine coupling tensor into different contributions in ridft and mpshift (FC, SD, PSO, Rel)
  • Fock exchange and current-dependent meta-GGAs for real-time time-dependent DFT in riper (DOI: 10.1021/acs.jpca.5c02937)
  • DFT weight derivatives for geometry gradients in two-component calculations in rdgrad (was already available in riper)
  • Simulation of Transient Absorption Spectra using the GW-BSE method (1c)
  • Simulation of relativistic non-linear and transient spectra using the GW-BSE method (2c)
  • Calculation of linear and non-linear quantum mechanical part of T-matrices; including ee- and em-parts in the UV/Vis and NIR range
  • Magnetic field-dependent non-linear and excited-state properties

 

 

 

Enhancements:

  • Improved two-component SCF behavior based on complex DIIS and reworked thresholds
  • New relativistic all-electron input, more user options, and improved performance across all modules (DOI: 10.1039/9781837678020-00098)
  • Improved guess from superposition of atomic densities using Grimme's charge equilibrium model for partial charges and automatic spin assignment in two-component runs
  • Improved initial guess from superposition of atomic densities for dscf
  • Print complete NICS tensor to file
  • Most strong-correlation-corrected local hybrid and range-separated local hybrid models (scLH22t, scLH22ta, scLH23t-mBR, scLH23t-mBR-P, ωLH23tdX; X = B, E, P), as well as LH24x, are now also available in the escf module for excited-state and polarizability calculations
  • Allow X2C and embedding for ground-state and excited-state calculations
  • mpshift now allows to store the perturbed density matrix of the momentum operator p and the angular momentum operator l on disk
  • Store all orbital rotation and overlap matrices for orbital contributions with GIMIC
  • New option to consider only one of the three spin-orbit coupling components
  • mkspec can now be used to generate excited state spectra
  • Parallelism in dscf and ridft has been improved, now >99% of the runtime should be parallel, lifting several bottlenecks
  • Local hybrid functional code has been improved, now consistently being on-par with standard global hybrids for ground state energies and excited state calculation
  • Improved screening in senex procedures
  • Improved kernels for senex procedures
  • Rework NMR and EPR section in manual
  • Fix symmetry in X2C/DKH/BSS for point groups with reducible e representation
  • Fix ESP fit in two-component calculations
SOLCHEM-2048TmoleX: Use TURBOMOLE's pre-defined list of solvents with dielectric constants and refractive indices from the TURBOMOLE/parameter/cosmosolvents file.
SOLCHEM-2307TmoleX: Add the option to use sigma-functional corrections to RPA.
SOLCHEM-2328Third party libraries have been updated to a newer and/or bugfixed version. For details, refer to the BIOVIA Program Directory at https://media.3ds.com/support/progdir/ .
SOLCHEM-2379TmoleX: Set new defaults in TmoleX, following the new defaults of TURBOMOLE V8.0. Default basis set is def2-SV(P), the grid size for DFT is changed from m3 to 3 and the new default functional is set to PBE instead of BP-86.
SOLCHEM-2255TmoleX: Gauss Charge Model (GCM) for COSMO calculations is now used by default, as it demonstrates significantly higher accuracy and delivers better results, particularly for geometry optimizations and spectra.
SOLCHEM-2270TmoleX is not generating start orbitals on the local machine when applying a job template to a batch job any more. This significantly speeds up creating input when providing a large number of molecules for a batch job.
SOLCHEM-2276TmoleX: PNO (paired natural orbital) approximations for post-Hartree-Fock methods like MP2 and Coupled-Cluster (CCSD, CCSD(T), ...) can now be used in job templates for automated workflow processing on lists of molecules.

Fixed Defects

This release of BIOVIA TURBOMOLE includes the following fixed defects.

User StoryDescription
SOLCHEM-2261TmoleX: 'Start new job with current data' partly removed ECPs for heavy atoms in rare cases for very large molecular structures.
SOLCHEM-2403TmoleX: The option 'klamt' is added to the $cosmo keyword if the old defaults for the COSMO cavity construction is selected.
SOLCHEM-2404TURBOMOLE ensures that if COSMO jobs are run from old TmoleX versions using remote runs, the former defaults are used matching the TmoleX and user's expectation.
SOLCHEM-1134TmoleX: Enabled Geometry Optimizations using DFT and COSMO with an inner cavity like in fullerenes or zeolites.
SOLCHEM-2102TmoleX: Improved check for converged energy calculations when performing geometry optimizations using periodic boundary conditions.
SOLCHEM-2179TmoleX: Fixed inconsistency in density plot dialog when calculating CC2 excited state densities.
SOLCHEM-2375The charge used for DFT-D4 dispersion correction is now determined correctly also for fractional occupation numbers.

Resolution                                                                    

BIOVIA TURBOMOLE2026 was released in November 2025 and is available for download at https://software.3ds.com under BIOVIA products and can be found under:

Product line: Lab, Scientific and Content Solutions

Release: BIOVIA 2026

Level: BIOVIA 2026 Golden

Fixes for this level: -

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If you have any questions, please contact BIOVIA Support.

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