Utilities and interfaces

Scripts, interfaces and external programs that work with TURBOMOLE — from preparing input to analysing results, QM/MM and basis sets.

Before the calculation

Prepare your input

Build structures, set up molecular dynamics and turn files from other programs into TURBOMOLE input. For molecules and crystals, also try the structure builder (opens in a new tab) in the online manual.

riper tools

A web app for periodic DFT with the riper module: view coord files, prepare cells and adsorbate structures, and analyse cube files.

Runs in the browser · 7 video tutorialsripertools.turbomole.org

mdprep_wrap

A wrapper for mdprep: set up MD runs at different temperatures, and choose time steps and the number of cycles in one go.

mdprep_wrap -hDownload (zip)

x2mp2-tzvpp

Turns an XYZ file into TURBOMOLE input for an RI-MP2/def2-TZVPP geometry optimization.

x2mp2-tzvpp file.xyzDownload (zip)

g2t

Creates TURBOMOLE input and a start script from a Gaussian input file.

g2t job.comDownload (zip)

After the calculation

Analyse and visualise

External programs that read TURBOMOLE output — and the small converters that connect them.

TRAVIS

Free analysis and visualisation of trajectories from molecular dynamics and Monte Carlo simulations.

Import TURBOMOLE trajectories as XYZ files written by log2xtravis-analyzer.de

ezFCF formerly ezSpectrum

Stick photoelectron and photodetachment spectra of polyatomic molecules in the double-harmonic approximation, including Franck–Condon factors.

Reads turbomole.xml files written by tm2ezspeciopenshell.usc.edu/downloads

AOMix

Molecular-orbital analysis: MO compositions in terms of atoms, groups, atomic orbitals or fragment orbitals.

Input files from the t2aomix scriptsg-chem.net/aomix

FODplot

Measure and visualise static electron correlation through the fractional-occupation-weighted electron density.

Read the HOWTO firstchemie.uni-bonn.de

AIMAll

Quantitative and visual QTAIM analysis — the quantum theory of atoms in molecules — from wavefunction data.

Add $wfn to control, then run dscf -properaim.tkgristmill.com

c2xyz

Converts a COSMO file into an XYZ file.

c2xyz file.cosmoDownload (zip)

plt2cub

Converts a plt (3D plot) file into a standard cube file for most visualisers and post-processing tools.

Binaries for Windows, Linux and macOSDownload (zip)

Couple TURBOMOLE to other codes

QM/MM and other interfaces

CHARMM

QM/MM interface between TURBOMOLE and CHARMM.

Examples for QM/MM MD with CHARMM–TURBOMOLEacademiccharmm.org

GROMACS

The “quick and dirty” QM/MM interface for GROMACS and TURBOMOLE.

github.com/rmera/qdgt

Py-ChemShell

Python-based ChemShell: accurate quantum mechanics combined with a fast molecular-mechanics environment (QM/MM).

chemshell.org

ChemShell

The original, Tcl-based implementation of ChemShell.

chemshell.org

Atomic Simulation Environment

Python tools to set up, manipulate, run, visualise and analyse atomistic simulations.

ase-lib.org

NEWTON-X

Newtonian dynamics close to the crossing seam, for non-adiabatic simulations.

newtonx.org

gCP

A geometrical counterpoise correction for Hartree–Fock and DFT.

chemie.uni-bonn.de

Basis sets and ECPs

Find the right basis set

TURBOMOLE Basis-Set Library

def2, dhf and further basis sets with effective core potentials, in TURBOMOLE format.

basissets.turbomole.org

Basis Set Exchange

The community library of basis sets, in many formats.

basissetexchange.org

Correlation-consistent basis sets

Kirk A. Peterson’s collection.

tyr0.chem.wsu.edu

Stuttgart/Cologne pseudopotentials

Energy-consistent pseudopotentials of the Stuttgart/Cologne group.

tc.uni-koeln.de

Built a tool for TURBOMOLE?

Tell us at contact [at] turbomole.org and we’ll consider adding it here.

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