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TURBOMOLE

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 * TURBOMOLE
   * General Information
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   * Release Notes
     * Version 7.8
     * Version 7.7
     * Version 7.6
     * Version 7.5.1
     * Version 7.5
     * Version 7.4
   * Demo Version
     * Linux
     * Windows
     * Mac OS
 * Community
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   * About Us
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Menu
 * Home
 * TURBOMOLE
   * General Information
   * Features
   * Purchase TURBOMOLE
   * Documentation & How To
   * Utilities
   * Release Notes
     * Version 7.8
     * Version 7.7
     * Version 7.6
     * Version 7.5.1
     * Version 7.5
     * Version 7.4
   * Demo Version
     * Linux
     * Windows
     * Mac OS
 * Community
 * Company
   * About Us
   * Contact
 * Users Forum


FAST AND ROBUST QUANTUM CHEMISTRY


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PROGRAM PACKAGE FOR ELECTRONIC STRUCTURE CALCULATIONS


FEATURES AT A GLANCE

 * All standard and state of the art methods for ground state calculations
   * very fast molecular and periodic DFT codes
   * very efficient Coupled-Cluster-F12 implementation
 * Excited state calculations at different levels (full RPA, TDDFT, ADC(2), CC2,
   …)
 * Many unique functionalities for excited states at the DFT and CC2 level
 * Broad support for symmetry and relativistic effects
 * Structure optimizations and molecular dynamics calculations
 * Various properties and spectra
 * Fast and reliable code
 * Parallel version for all kind of jobs

FEATURES
Documentation
Utilities
Community




PURCHASE TURBOMOLE




TURBOMOLE 7.8

Turbomole version 7.8 has been released.

It includes many new features and improvements.

Order Here





TURBOMOLE USERS AND DEVELOPERS MEETING

The Turbomole Users and Developers Meeting will be held at St Hilda's College,
University of Oxford, UK, from September 16 to 19, 2024.
Register Now!
Register Now!




TURBOMOLEIO

BASF and Matgenix jointly release an open-source package to facilitate molecular
simulations
Click Here
Open Source




TURBOMOLE 7.8 ACCURATELY PREDICTS NMR SHIFTS OF LARGE SYSTEMS WITH HEAVY
ELEMENTS IN LESS THAN AN HOUR!

J. Chem. Phys. 152, 184102 (2023)
Open Access: Click Here
Open Access




TURBOMOLE: TODAY AND TOMORROW

J. Chem. Theory Comput. 19, 6859–6890 (2023)
Open Access: Click Here
Open Access




READ ABOUT TURBOMOLE

J. Chem. Phys. 152, 184107 (2020)
Open Access: Click Here
Open Access


Intermolecular Interactions in Molecular Organic Crystals
Using TURBOMOLE, the performance of two dispersion-corrected functionals, PBE-D3
and B97-D, is assessed for molecular organic crystals of the X23 benchmark set.
The accuracy of the calculated lattice energies demonstrates the ability of
current DFT methods to assist in the quest for possible polymorphs and
enantioselective crystallization processes.
Read More
Computing a Cleaner Polyurethane Synthesis
Advanced modeling using TURBOMOLE allowed scientists of BASF to identify an
efficient catalyst that experiments show can make polyurethanes without unwanted
and toxic formaldehyde emissions.
Read More
Fast Magnetic Shielding Constants
We present a highly efficient TURBOMOLE implementation for density functional
calculations of chemical shielding constants. It employs the
multipole-accelerated resolution of the identity for the calculation of the
Coulomb part, which complements the usage of low order scaling routines for the
evaluation of the exchange-correlation part.
Read More
Relativistic NMR Shielding Tensors and Chemical Shifts
An efficient TURBOMOLE implementation of scalar-relativistic NMR shielding
tensors based on (one-electron) spin-free exact two-component theory allows for
routine calculations of large molecules with heavy atoms.
Read More
Photobasicity Mediated by Water Oxidation
Using TURBOMOLE a mechanism explaining the photobasicity of 5-methoxyquinoline
is proposed on the basis of nonadiabatic molecular dynamics simulations using
TDDFT and fewest switches surface hopping and analysis of existing ultrafast
spectroscopy experiments.
Read More
Intermolecular Interactions in Molecular Organic Crystals
Using TURBOMOLE, the performance of two dispersion-corrected functionals, PBE-D3
and B97-D, is assessed for molecular organic crystals of the X23 benchmark set.
The accuracy of the calculated lattice energies demonstrates the ability of
current DFT methods to assist in the quest for possible polymorphs and
enantioselective crystallization processes.
Read More
Computing a Cleaner Polyurethane Synthesis
Advanced modeling using TURBOMOLE allowed scientists of BASF to identify an
efficient catalyst that experiments show can make polyurethanes without unwanted
and toxic formaldehyde emissions.
Read More
Fast Magnetic Shielding Constants
We present a highly efficient TURBOMOLE implementation for density functional
calculations of chemical shielding constants. It employs the
multipole-accelerated resolution of the identity for the calculation of the
Coulomb part, which complements the usage of low order scaling routines for the
evaluation of the exchange-correlation part.
Read More
Relativistic NMR Shielding Tensors and Chemical Shifts
An efficient TURBOMOLE implementation of scalar-relativistic NMR shielding
tensors based on (one-electron) spin-free exact two-component theory allows for
routine calculations of large molecules with heavy atoms.
Read More
Photobasicity Mediated by Water Oxidation
Using TURBOMOLE a mechanism explaining the photobasicity of 5-methoxyquinoline
is proposed on the basis of nonadiabatic molecular dynamics simulations using
TDDFT and fewest switches surface hopping and analysis of existing ultrafast
spectroscopy experiments.
Read More
Intermolecular Interactions in Molecular Organic Crystals
Using TURBOMOLE, the performance of two dispersion-corrected functionals, PBE-D3
and B97-D, is assessed for molecular organic crystals of the X23 benchmark set.
The accuracy of the calculated lattice energies demonstrates the ability of
current DFT methods to assist in the quest for possible polymorphs and
enantioselective crystallization processes.
Read More
Computing a Cleaner Polyurethane Synthesis
Advanced modeling using TURBOMOLE allowed scientists of BASF to identify an
efficient catalyst that experiments show can make polyurethanes without unwanted
and toxic formaldehyde emissions.
Read More
Fast Magnetic Shielding Constants
We present a highly efficient TURBOMOLE implementation for density functional
calculations of chemical shielding constants. It employs the
multipole-accelerated resolution of the identity for the calculation of the
Coulomb part, which complements the usage of low order scaling routines for the
evaluation of the exchange-correlation part.
Read More
Relativistic NMR Shielding Tensors and Chemical Shifts
An efficient TURBOMOLE implementation of scalar-relativistic NMR shielding
tensors based on (one-electron) spin-free exact two-component theory allows for
routine calculations of large molecules with heavy atoms.
Read More
Photobasicity Mediated by Water Oxidation
Using TURBOMOLE a mechanism explaining the photobasicity of 5-methoxyquinoline
is proposed on the basis of nonadiabatic molecular dynamics simulations using
TDDFT and fewest switches surface hopping and analysis of existing ultrafast
spectroscopy experiments.
Read More

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Litzenhardtstrasse 19
76135 Karlsruhe
Germany

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