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
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.
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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.
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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.
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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.
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