Example inputs

Ready-to-run TURBOMOLE input sets for typical calculations, checked with TURBOMOLE 8.0. Each example contains the complete files (control, coord, …), the command lines that run it, an explanation, individual file downloads and a zip archive. The inputs are kept to the minimum that the calculation needs: everything not written in control takes its default.

SCF and DFT energies

Hartree–Fock single-point energy (H₂O)

Restricted Hartree–Fock energy of water with dscf and the def2-SVP basis: the smallest complete input, coordinates plus basis set.

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

PBE-D3(BJ)/def2-TZVP energy of water with ridft; RI-J and its auxiliary basis are switched on automatically, the dispersion correction by $disp3 -bj.

Open-shell radical, unrestricted DFT (OH)

UKS B3-LYP/def2-SVP energy of the OH doublet with ridft: $uhf, one unpaired electron set in $atomdens, point-group symmetry switched off.

Geometry optimization

Geometry optimization (NH₃)

PBE-D3(BJ)/def2-SVP structure optimization of ammonia with jobex -ri, which alternates ridft, rdgrad and statpt steps until convergence.

Transition-state search (HCN ⇌ HNC)

Saddle point of the HCN ⇌ HNC hydrogen shift at PBE-D3(BJ)/def2-SVP: aoforce start Hessian, statpt mode following, final aoforce check.

Vibrational frequencies

Harmonic vibrational frequencies (H₂O)

PBE-D3(BJ)/def2-SVP optimization of water with jobex -ri, then analytic harmonic frequencies and IR intensities from the aoforce Hessian.

Excited states

TDDFT excitation energies (formaldehyde)

Singlet vertical excitations of formaldehyde with escf (PBE0/def2-SVP), requested per irrep of C₂ᵥ: excitation energies and oscillator strengths.

ADC(2) excitation energies (formaldehyde)

RI-ADC(2)/def2-TZVP singlet excitation energies of formaldehyde with ricc2 on a dscf reference, two states in each irrep of C₂ᵥ.

Excited-state geometry optimization (formaldehyde S₁)

S₁ structure relaxation of formaldehyde with analytic PBE0/def2-SVP TDDFT gradients from egrad, driven by jobex -ex, without point-group symmetry.

GW quasiparticle energies (H₂O)

G₀W₀ quasiparticle energies of water on a PBE0/def2-TZVP reference with escf and $gw: ionization potential and electron affinity from the frontier orbitals.

Real-time TDDFT absorption spectrum (H₂O)

Absorption spectrum of water from a real-time TDDFT propagation in riper (PBE/def2-SVP) after a weak Gaussian electric-field kick.

MP2 and coupled cluster

RI-MP2 energy (H₂O)

RI-MP2/def2-TZVP energy of water with ricc2 on a dscf reference; the auxiliary basis is assigned automatically and all electrons are correlated.

CCSD(T) energy (H₂O)

CCSD(T)/def2-TZVP energy of water with ccsdf12 on a dscf Hartree–Fock reference: CCSD iterations followed by the perturbative triples correction.

RPA correlation energy (H₂O)

Direct RPA correlation energy of water with rirpa on PBE/def2-TZVP orbitals from ridft, run with the rirpa defaults and without point-group symmetry.

Solvation

COSMO continuum solvation (formaldehyde in water)

B3-LYP-D3(BJ)/def2-TZVP energy of formaldehyde with ridft in the COSMO continuum model, with ε = 78.39 for water.

Periodic systems

Periodic DFT with riper (h-BN monolayer)

PBE energy of a hexagonal boron nitride monolayer with riper: two periodic directions, a 3×3 k-point mesh and the pob-TZVP-rev2 basis set.

NMR and properties

NMR shielding constants (CH₄)

Hartree–Fock/def2-SVP NMR shielding tensors of methane with gauge-including atomic orbitals: dscf for the reference, mpshift for the shieldings.

Relativistic effects

Relativistic X2C Hartree–Fock (HI)

All-electron scalar-relativistic X2C Hartree–Fock energy of HI with dscf and the x2c-SVPall basis; $relham selects the default X2C settings.

Two-component spin–orbit DFT (I₂)

Two-component PBE/dhf-TZVP-2c energy of I₂ with ridft: spin–orbit coupling included self-consistently via $soghf and the dhf-ecp-2c potential.