Example inputs

Ready-to-run TURBOMOLE input sets for typical calculations. Each example contains the complete files (control, coord, …) with explanations, individual file downloads and a zip archive.

Excited states

TDDFT excitation energies (formaldehyde)

Singlet excitations of H₂CO (PBE0/def2-SVP) using its C₂ᵥ symmetry — states labelled by irrep.

ADC(2) excitation energies (formaldehyde)

ADC(2) excitations of H₂CO using C₂ᵥ symmetry — states requested per irrep (ricc2).

Excited-state geometry optimization (formaldehyde S₁)

TDDFT S₁ structure relaxation with analytical excited-state gradients (egrad) — run in C₁.

GW quasiparticle energies (H₂O)

G₀W₀ ionization potentials and electron affinities on a PBE0 reference (escf).

Real-time TDDFT absorption spectrum (H₂O)

Electron dynamics after a δ-like kick: propagate, record the dipole, Fourier-transform to σ(ω) — all within riper.

Geometry optimization

Geometry optimization (NH₃)

PBE-D3(BJ)/def2-SVP structure optimization driven by jobex -ri.

Transition-state search: HCN ⇌ HNC

Saddle-point optimization with statpt (itrvec 1) and Hessian-based mode following.

MP2 and coupled cluster

RI-MP2 energy (H₂O)

Frozen-core RI-MP2/def2-TZVP correlation energy with the ricc2 module.

CCSD(T) energy (H₂O)

Coupled cluster with perturbative triples — the gold standard — via the ccsdf12 module.

RPA correlation energy (H₂O)

Random-phase-approximation correlation energy on a PBE reference with rirpa.

NMR and properties

NMR shielding constants (CH₄)

Hartree–Fock GIAO shieldings for methane with mpshift.

Periodic systems

Periodic DFT: h-BN monolayer (riper)

2D-periodic PBE calculation of a hexagonal boron nitride sheet with a 3×3 k-point mesh and a pob basis set.

Relativistic effects

Relativistic X2C Hartree–Fock (HI)

All-electron scalar-relativistic X2C calculation with the DLU local approximation.

Two-component spin–orbit DFT (I₂)

Self-consistent spin–orbit coupling with $soghf, dhf-TZVP-2c basis and a two-component ECP.

SCF and DFT energies

Hartree–Fock single-point energy (H₂O)

Minimal RHF/def2-SVP energy calculation with dscf — the smallest possible TURBOMOLE input.

DFT energy with RI-J and D3(BJ) dispersion (H₂O)

PBE/def2-TZVP single point with the RI-J approximation (ridft) and D3 dispersion with Becke–Johnson damping.

Open-shell radical, unrestricted DFT (OH)

UKS B3-LYP/def2-SVP doublet: $uhf plus unpaired=1 in the $atomdens start guess.

Solvation

COSMO continuum solvation (formaldehyde in water)

B3-LYP/def2-TZVP with the conductor-like screening model, ε = 78.39.

Vibrational frequencies

Harmonic vibrational frequencies (H₂O)

Optimize, then compute the analytical Hessian with aoforce: IR frequencies and intensities.