Utilities for TURBOMOLE

Pre-Processing

mdprep_wrap wrapper for the mdprep tool. Allows for a quick setup of MD runs at different temperatures, selection of timesteps and number of cycles.

mdprep_wrap -h
x2mp2-tzvpp converts a xyz file to a TURBOMOLE input for RI-MP2/def2-TZVPP geometry optimizations.

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 analyzing and visualizing 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 visualize 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)

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, visualizing and analyzing 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 like to see your link here, please contact

turbomole@cosmologic.de