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TURBOMOLE 8.0 release notes

A major release: a much simpler input, new defaults and new methods across all modules.

Overview

Version 8.0 (2025) is 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: $dft without a functional stops with an error (define writes PBE by default, see above)

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

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

Time-Dependent Methods

  • Real-time TDDFT in riper supports Fock exchange and current-dependent meta-GGAs (DOI: 10.1021/acs.jpca.5c02937)
  • Transient absorption spectra simulation via one-component GW-BSE
  • Relativistic non-linear and transient spectra via two-component GW-BSE

Additional Capabilities

  • Frozen-core analytical gradients for RIRPA (closed and open-shell)
  • DFT weight derivatives for two-component geometry gradients in rdgrad
  • Linear and non-linear T-matrix calculations (ee- and em-parts, UV/Vis and NIR)
  • Magnetic field-dependent non-linear and excited state properties

Enhancements

Performance Improvements

  • Two-component SCF improved via complex DIIS and reworked thresholds
  • Relativistic all-electron calculations with new input options and improved performance (DOI: 10.1039/9781837678020-00098)
  • Enhanced atomic density superposition guess using Grimme’s charge equilibrium model
  • Parallelism in dscf and ridft exceeds 99% efficiency
  • Local hybrid performance matches standard global hybrids
  • Improved screening and kernels in senex procedures

Module Updates

  • Strong-correlation-corrected local hybrids (scLH22t, scLH22ta, scLH23t-mBR, scLH23t-mBR-P, ωLH23tdX) and LH24x available in escf
  • X2C embedding for ground and excited states
  • Complete NICS tensor output to file
  • Orbital rotation and overlap matrices stored for GIMIC
  • Single spin-orbit coupling component selection
  • mkspec utility generates excited state spectra
  • mpshift stores perturbed density matrices for momentum operators
  • Symmetry fixes for X2C/DKH/BSS with reducible e representations
  • ESP fitting corrected for two-component calculations
  • Updated NMR and EPR manual sections

TmoleX Interface Updates

  • Predefined solvent list with dielectric constants and refractive indices
  • Sigma-functional corrections to RPA available
  • New defaults match TURBOMOLE V8.0 (def2-SV(P), grid 3, PBE)
  • GCM default for COSMO calculations
  • Faster batch job setup (no local start orbital generation)
  • PNO approximations for MP2, CCSD, CCSD(T) in job templates

Third-party libraries updated. See Program Directory at https://media.3ds.com/support/progdir/ (Dassault Systèmes login required)

Fixed Defects

Major

  • “Start new job with current data” no longer removes ECPs for heavy atoms in large structures
  • “klamt” option properly added to $cosmo for old cavity defaults
  • COSMO jobs from older TmoleX versions via remote runs use correct former defaults

Minor

  • Geometry optimizations enabled with DFT, COSMO, and inner cavities (fullerenes, zeolites)
  • Improved convergence checking for periodic boundary condition geometry optimizations
  • CC2 excited state density plot dialog inconsistency resolved
  • DFT-D4 dispersion charges correct for fractional occupation numbers

Known Issues

There are no known issues for this release.