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TURBOMOLE

Overview

TURBOMOLE is a quantum chemical program package, initially developed in the group of Prof. Dr. Reinhart Ahlrichs at the University of Karlsruhe and at the Forschungszentrum Karlsruhe.

It is a commercial program package for ab initio electronic structure calculations.

It provides (taken from https://www.turbomole.org):

  • all standard and state of the art methods for ground state calculations (Hartree-Fock, DFT, MP2, CCSD(T), …)
  • 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, CIS(D), …)
  • geometry optimizations, transition state searches, molecular dynamics calculations
  • various properties and spectra (IR, UV/Vis, Raman, CD)
  • fast and reliable code, approximations like resolution of identity (RI) are used to speed-up the calculations without introducing uncontrollable or unkown errors
  • parallel version for almost all kind of jobs

TURBOMOLE offers fast and stable ground and excited state calculations based of e.g. the Density Functional Theory or the Hartree-Fock approximation. Apart from geometry optimizations and transition state searches, it is possible to perfom ab initio molecular dynamics calculations as well as calculations of various properties and spectra (IR, UV/Vis, Raman, CD). As a quantum chemistry application, the program can use wavefunctions to calculate electronic structures, electron densities and distributions with regard to the Schrödinger equation.

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