Overview

TURBOMOLE 2026 introduces version 8.0, a major release with significant changes to default behaviors and numerous enhancements across all modules.

New Defaults in Version 8.0

1. Define Module Changes

• A significantly simplified input (control) file
• The $atoms section now uses a simplified format without listing atom numbers and element names
• Default basis set changed from def-SV(P) to def2-SV(P)
• Default DFT functional changed from B-P86 to PBE
• Default DFT grid size changed from m3 to 3
• Extended list of functionals available through libxc with new print option

2. COSMO Solvation Model

• Gaussian Charge Model (GCM) replaces point charges as the default
• GCM uses Lebedev grid-based cavity construction for improved accuracy in geometry optimizations and vibrational frequencies
• Add “klamt” keyword to $cosmo to use previous TURBOMOLE defaults
• Updated templates and scripts maintain compatibility with existing workflows including COSMOtherm

3. DFT Requirements

• Enabling DFT now requires explicitly specifying a functional
• No default functional is applied when none is provided

4. RI-J and MARI-J Improvements

• Both dscf and ridft no longer produce errors from the $rij keyword
• Dscf removes $rij from control files when running RI-J input
• Ridft adds $rij to control files when processing non-RI-J input

5. Stability and Accuracy

• Density convergence checking enabled by default for Hartree-Fock
• Harmonized convergence criteria ($denconv 1d-6) across all modules
• DFT weight derivatives now default in grad, rdgrad, and evib for consistency with aoforce
• Meta-GGA functionals and local hybrids use current-dependent terms for response properties in mpshift and RT-TDDFT

6. Usability

• New $relham keyword group consolidates relativistic Hamiltonian options
• Simplified input format recommended; define remains available
• Modules ridft, dscf, and riper automatically import auxiliary basis sets
• Automatic start orbital generation using $atomdens or extended Hückel guess

New Features

Coupled Cluster and Response Methods

• Ricc2 supports COSMO and PE solvation with PTED coupling for analytic gradients:
  • MP2 and CC2 ground-state gradients
  • ADC(2) and CC2 excited-state gradients
• CCSDR(T) and CCSDR(3) perturbative triples corrections for CCSD excitation energies

New Functionals

• ωLH25tdE strong-correlation-corrected range-separated local hybrid (DOI: 10.1021/acs.jctc.5c00699)
• LH24x local hybrid with x-LMF (DOI: 10.1063/5.0233312)
• LH24n-B95 and LH24n with neural-network LMFs (DOI: 10.1021/acs.jctc.4c01503)
• LH25nP (DOI: 10.26434/chemrxiv-2025-q3mzp-v2)
• All available in ridft and rdgrad modules

Relativistic Calculations

• Spin-orbit two-component Fock exchange for HF, global hybrids, and range-separated hybrids with periodic boundary conditions in riper (DOI: 10.1103/PhysRevB.109.165144)
• 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 formalism for all functional classes
• EPR hyperfine coupling tensor decomposition (FC, SD, PSO, Rel) in ridft and mpshift