Features of TURBOMOLE
Every method, property and tool in TURBOMOLE — from routine DFT to explicitly correlated coupled cluster, for molecules and solids.
Designed for robust and fast quantum chemistry
- All standard and state-of-the-art methods for ground states: Hartree–Fock, DFT, MP2, CCSD(T) and more
- Very fast molecular and periodic DFT codes
- A very efficient coupled-cluster F12 implementation
- Excited states at many levels: full RPA, TDDFT, ADC(2), CC2, CIS(D) and more
- Geometry optimizations, transition-state searches and molecular dynamics
- Properties and spectra: IR, UV/Vis, Raman, CD and more
- Fast and reliable: approximations such as the resolution of the identity (RI) speed up calculations without introducing uncontrollable or unknown errors
- Parallel versions for almost all kinds of jobs
- A free graphical user interface: TmoleX
Outstanding features
From force fields to coupled cluster
Hartree–Fock and DFT
Restricted, unrestricted and restricted open-shell wavefunctions, with most popular functionals.
- Hartree–Fock and DFT: LDA, GGA, meta-GGA, hybrid, range-separated, double-hybrid and local hybrid functionals
- Local hybrids such as TMHF, CHYF and ωLH
- Functionals from LibXC and XCFun
- D3 and D4 dispersion corrections for DFT and Hartree–Fock; VV10 non-local correlation
- RI approximation (RI-J, MARI-J) for large molecular and periodic systems — calculations of unprecedented sizes with hundreds of atoms
- RI-K approximation for Hartree–Fock, DFT, TDDFT and more
- Fast seminumerical exchange and the pseudospectral approach
- Stability analysis: eigenvalues of the electronic Hessian
- Optimized effective potentials (OEP-EXX) and the localized Hartree–Fock method
- Energy decomposition analysis
Wavefunction methods
Correlated methods with RI throughout — from MP2 for large molecules to explicitly correlated coupled cluster.
- MP2 for large molecules, spin-component-scaled MP2 (SCS-MP2), MP3 and MP4
- CC2 for ground and excited states; ADC(2)
- CCSD, and CCSD(T) — coupled cluster with perturbative triples — for ground-state energies
- CCSDR(T) and CCSDR(3) triples corrections for CCSD excitation energies
- Explicitly correlated methods: MP2-F12, CCSD(T)-F12, BCCD(T)(F12*); CC3
- Pair natural orbitals: PNO-MP2, PNO-CCSD(T0), PNO-CCSD(T), OSV-PNO-MP2-F12
- RI approximation for MP2, CC2, CCSD and CCSD(T)
- Closed-shell HF and unrestricted UHF reference states; sequential and MPI-parallel implementations
RPA and GW
Post-DFT methods for accurate energies and quasiparticle spectra.
- RI-RPA and GKS-spRPA; σ-functionals
- RPA gradients and two-component RPA
- GW and RI-GW: G0W0, evGW and qsGW
- Bethe–Salpeter equation, including two-component GW–BSE
Excited states
Energies, gradients and spectra at many levels of theory.
- Full RPA, TDDFT, ADC(2), CC2, CIS(D) and GW–BSE excitation energies
- Transition moments, oscillator and rotatory strengths
- Gradients, excited-state structures, adiabatic excitation energies and emission spectra
- Excited-state densities, charge moments and population analysis
- Excited-state force constants and vibrational spectra by numerical differentiation
- Real-time TDDFT for molecules and solids
- Non-adiabatic surface-hopping molecular dynamics
- CC2 magnetic circular dichroism, phosphorescence, core excitations and damped response
Relativistic methods
From effective core potentials to two-component all-electron calculations.
- Effective core potentials
- X2C, DKH and BSS Hamiltonians, including the DLU approximation
- Two-component calculations with spin–orbit coupling for all exchange–correlation functionals
- X2C NMR and X2C TDDFT
Semi-empirical methods and force fields
Fast pre-optimization and screening.
- GFN2-xTB
- Universal force field (UFF)
Structures, spectra and properties
Structures and dynamics
Find minima, transition states and reaction paths — and follow the dynamics.
- Minima and saddle points (transition structures)
- Global structure optimization with a genetic algorithm
- Transition-state searches: local and along reaction paths
- Potential-energy scans, unrelaxed and relaxed, along one or many internal coordinates
- IRC, DRC and minimum-energy crossing points
- Ab initio molecular dynamics, including non-adiabatic surface hopping
Vibrational and electronic spectra
From IR to UV-Vis, with analytical second derivatives for HF and DFT.
- Analytical vibrational frequencies and spectra for HF and DFT, numerical for all other methods
- IR and Raman spectra; VCD spectra
- UV-Vis and CD spectra, color prediction
- Frequency-dependent polarizabilities, optical rotations and hyperpolarizabilities
- Two-photon absorption spectra
- Fluorescence and absorption spectra, and vibrationally promoted electronic resonance (VIPER) spectra
NMR, EPR and magnetic properties
Shieldings, couplings and spin properties — relativistic where it matters.
- NMR shielding constants for HF, DFT and MP2; chemical shifts and coupling constants
- NICS, and an interface to GIMIC for ring currents
- EPR: g-tensors, hyperfine couplings, electric field gradients and zero-field splittings
- Paramagnetic NMR shifts; Mössbauer parameters
- Calculations in finite magnetic fields
More properties
Analysis and special environments.
- Electron–vibration coupling
- Fukui functions and redox potentials
- High-pressure simulations with GOSTSHYP
Periodic systems, solvation and embedding
Crystals and surfaces
The riper module: DFT with periodic boundary conditions and Gaussian basis sets.
- Periodic boundary conditions for 3D, 2D and 1D DFT and HF calculations
- Global and range-separated hybrid functionals for periodic systems
- Two-component spin–orbit DFT for periodic systems
- Brillouin-zone sampling with k-points; geometry and cell optimization with the analytical stress tensor
- Band structures (with automatic k-paths) and densities of states
- Export of periodic densities and orbitals in the most common file formats
- riper tools (opens in a new tab), a web app for setup and analysis
Solvation and embedding
Include the environment — from a continuum to a quantum-mechanical surrounding.
- COSMO with the Gaussian charge model, and DCOSMO-RS
- COSMO files as input for COSMOtherm and COSMO-RS
- Polarizable embedding and point-charge QM/MM
- Periodic electrostatic embedded cluster method (PEECM)
- Frozen-density and projection-based DFT embedding, including CC2-in-DFT and RT-TDDFT-in-DFT
From a notebook to a supercomputer
TURBOMOLE was designed for UNIX workstations and PCs and exploits their capabilities efficiently. Today it runs on almost all kinds of hardware — from Windows or macOS notebooks to massively parallel supercomputers. Most users run it on Linux PCs, local multi-core systems or clusters.
Parallel
Almost all time-consuming parts are parallelized for SMP/multi-core systems (OpenMP) and for clusters with standard MPI.
GPU acceleration
ridft, rdgrad, escf, egrad, aoforce and mpshift offload exchange–correlation, seminumerical exchange, RI-K, GW and BSE work to NVIDIA GPUs.
Modules and tools
A series of modules, made easy by scripts, tools and the free graphical user interface TmoleX — or write a short input without define.
Basis sets for the whole periodic table
def2, dhf, x2c, cc-pVXZ(-F12), Jensen, Dyall, ANO-RCC, pob and more, from H to Lr, with matching ECPs — see the Basis-Set Library (opens in a new tab).
See it in action
Every feature is documented in the online manual, and the video tutorials show typical workflows step by step.