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TURBOMOLE has been specially designed for UNIX workstations as well as PCs and efficiently exploits the capabilities of this type of hardware. TURBOMOLE consists of a series of modules; their use is facilitated by various tools. Outstanding features of TURBOMOLE - Direct and semi-direct algorithms with adjustable main memory and disk space requirements
- Full use of all finite point groups
- Efficient integral evaluation
- Stable and accurate grids for numerical integration
- Low memory and disk space requirements
Feature list - Key methods
- Restricted, unrestricted, and restricted open-shell wavefunctions
- Density Functional Theory (DFT) including most of the popular exchange-correlation functionals, i.e. LDA, GGA, hybrid functionals.
- Hartree-Fock (HF) and DFT response calculations: stability, dynamic response properties, and excited states
- Two-component relativistic calculations including spin-orbit interactions for all exchange- correlation functionals
- Second-order Møller-Plesset (MP2) perturbation theory for large molecules
- Second-order approximate coupled-cluster (CC2) method for ground and excited states
- Treatment of Solvation Effects with the Conductor-like Screening Model (COSMO)
- Universal force field (UFF)
- Key properties
- Structure optimization to minima and saddle points (transition structures)
- Analytical vibrational frequencies and vibrational spectra for HF and DFT, numerical for all other methods
- NMR shielding constants for DFT, HF, and MP2 method
- Ab initio molecular dynamics (MD)
- DFT and HF ground and excited states
- Efficient implementation of the Resolution of Identity (RI) and Multipole Accelerated Resolution of Identity (MARI) approximations allow DFT calculations for molecular systems of unprecedented sizes containing hundreds of atoms
- Ground state analytical force constants, vibrational frequencies and vibrational spectra
- Empirical dispersion correction for DFT calculations
- Eigenvalues of the electronic Hessian (stability analysis)
- Frequency-dependent polarizabilities and optical rotations
- Vertical electronic excitation energies
- Transition moments, oscillator and rotatory strengths of electronic excitations, UV-VIS and CD spectra
- Gradients of the ground and excited state energy with respect to nuclear positions; excited and ground state equilibrium structures; adiabatic excitation energies, emission spectra
- Exited state electron densities, charge moments, population analysis
- Excited state force constants by numerical differentiation of gradients, vibrational frequencies and vibrational spectra
- MP2 and CC2 methods
- Efficient implementation of the Resolution of Identity (RI) approximation for enhanced performance
- Closed-shell HF and unrestricted UHF reference states
- Sequential and parallel (with MPI) implementation (with the exception of MP2-R12)
- Ground state energies and gradients for MP2, spin-component scaled MP2 (SCS-MP2) and CC2
- Ground state energies for MP2-R12
- Excitation energies for CC2, ADC(2) and CIS(D)
- Transition moments for CC2
- Excited state gradients for CC2 and ADC(2)
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