Utilities for TURBOMOLE

Pre-Processing

mdprep_wrap Wrapper for the mdprep tool. It allows for a quick setup of MD runs at different temperatures, selection of time steps and number of cycles. mdprep_wrap -h
x2mp2-tzvpp Converts a xyz file to a TURBOMOLE input for RI-MP2/def2-TZVPP geometry optimisation. x2mp2-tzvpp (file.xyz)
g2t Creates a TURBOMOLE input and a start script from a Gaussian input file g2t (job.com)

Post-Processing

TRAVIS TRAVIS is a free tool for analysing and visualising trajectories from all kinds of Molecular Dynamics or Monte Carlo simulations. TURBOMOLE trajectories can be imported as xyz file created by the log2x script.
ezSpectrum 3.0 ezSpectrum computes stick photoelectron/photodetachment spectra for polyatomic molecules within the double-harmonic approximation. Franck-Condon factors (FCFs), the overlaps between the initial and target vibrational wavefunctions, can be calculated. turbomole.xml files created by the tm2ezspec script.
AOMix AOMix is a user-friendly software for the molecular orbital (MO) analysis. It calculates the MO compositions in terms of the constituent chemical fragments (you can specify them as atoms, groups of atoms, atomic orbitals, fragment molecular orbitals, groups of atomic orbitals, etc.) in the molecule or atom. AOMix input files can be created with the t2aomix script.
FODplot FODplot can be used to measure and visualise the effects of static electron-correlation by means of fractional occupation number weighted electron density. Please read the HOWTO
AIMAll AIMAll is a software package for performing quantitative and visual QTAIM (Quantum Theory of Atoms in Molecules) analyses of molecular systems – starting from molecular wavefunction data. A wfn file can be imported. Add $wfn to control and run ‘dscf -proper’.
c2xyz converts a cosmo file to an xyz file. c2xyz (file.cosmo)
plt2cub converts a plt (3D plot) file to a standard cub file as expected by most visualisers or post-processing tools. plt2cub.zip contains binary versions of this tool for Windows, Linux and MacOS

QM/MM and QM/QM Interfaces

CHARMM and TURBOMOLE A Quantum Mechanical / Molecular Mechanical (QM/MM) Interface between TURBOMOLE and CHARMM. Examples for QM/MM MD simulations using CHARMM-TURBOMOLE
GROMACS and TURBOMOLE This is the Quick & Dirty QM/MM interface for GROMACS and TURBOMOLE.
ChemShell ChemShell is a computational chemistry environment, based on the Tcl interpreter. Its main strength lies in hybrid QM/MM calculations.

Other Interfaces

Atomic Simulation Environment The Atomic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualising and analysing atomistic simulations.
NEWTON-X A package for Newtonian dynamics close to the crossing seam.
gCP A geometrical counterpoise correction for HF and DFT.
sTDA A simplified Tamm-Dancoff density functional approach for electronic excitation spectra.

Basis Sets

TURBOMOLE basis set library II
EMSL Basis Set Exchange
Kirk A. Peterson’s Correlation Consistent Basis Sets
MOLPRO Basis Query
Energy-consistent Pseudopotentials of the Stuttgart/Cologne Group

Contact

If you would like to see your link here, please contact: contact@turbomole.org