TURBOMOLE

Program Overview

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Overview of TURBOMOLE Features

TURBOMOLE has been designed for robust and fast quantum chemical applications

It provides:

  • 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 unknown errors
  • parallel version for almost all kind of jobs
  • free graphical user interface

Initially TURBOMOLE has been specially designed for UNIX workstations as well as PCs and efficiently exploits the capabilities of this type of hardware. Meanwhile, TURBOMOLE runs on almost all kinds of hardware and systems, from standard Windows or MacOS Notebooks up to massively parallel supercomputers. Most users run TURBOMOLE on Linux PCs, either local multi-core systems or clusters.

TURBOMOLE consists of a series of modules; their use is facilitated by various tools and a graphical user interface TmoleX. Almost all time consuming parts of TURBOMOLE are parallelized for SMP/multi-core systems and/or for clusters using standard MPI.

Outstanding features of TURBOMOLE

  • Broad range of methods from universal force field to fast semi-empirical methods, standard DFT and MP2 to coupled-cluster and post-HF methods
  • Structure and properties of excited states using DFT and post-HF methods
  • Treatment of relativistic effects like spin-orbit coupling and exact two-component (X2C) Hamiltonian for most applications
  • COSMO calculations for solvation effects at most levels and properties and as input for the COSMOtherm software
  • Low memory and disk space requirements by using direct and semi-direct algorithms with adjustable memory and disk space: run larger applications on existing hardware
  • Full use of all finite point groups (unique feature in Quantum Chemistry: exploit symmetry of all point groups like D5d, Oh, Ih,… get a speed up of up to 120 for Ih)
  • Efficient integral evaluation
  • Stable and accurate grids for numerical integration of DFT functionals

Methods

  • Hartree-Fock, DFT, DFT-D3, DFT-D4, GGA, meta-GGA, hybrid, double-hybrid, local hybrid functionals
  • RI approximation for DFT, MP2, CC, CCSD, CCSD(T), …
  • RI-K approximation for Hartree-Fock, DFT, TDDFT, …
  • MP2, CC2, ADC(2), CCSD(T), MP2-F12, CCSD(T)-F12
  • PNO-MP2,PNO-CCSD(T0), PNO-CCSD(T), OSV-PNO-MP2-F12
  • post-DFT: RI-RPA, GKS-spRPA
  • GW, RI-GW, Bethe-Salpeter
  • GFN2-xTB, UFF
  • X2C, DKH, spin-orbit coupling, X2C NMR, X2C TDDFT
  • fast semi-numerical exchange, pseudospectral approach

Properties

  • Search for minima, global structure optimization using genetic algorithm, molecular dynamics
  • Transition state searches, both local and reaction path optimization
  • Scans of potential energy surface, both unrelaxed and relaxed; scans along one or many internal coordinates
  • IRC, DRC, minimum energy crossing points
  • Non-adiabatic surface hopping molecular dynamics
  • Calculations of IR and Raman spectra
  • UV-VIS, CD and VCD spectra, color prediction, calculation of polarizabilities and hyperpolarizabilities, two-photon absorption spectra
  • Calculations of NMR chemical shifts and coupling constants, NICS
  • Calculations of fluorescence and absorption spectra as well as Vibrationally Promoted Electronic Resonance (VIPER) spectra

Features

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, meta-GGA, double-hybrid functionals.
  • D3 and D4 dispersion corrections for density functionals and Hartree-Fock
  • 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
  • Second-order coupled-cluster with triples correction CCSD(T) method for ground state energies
  • Treatment of Solvation Effects with the Conductor-like Screening Model (COSMO)
  • Novel developments like DFT+Dispersion corrections, explicitly correlated basis set for CCSD (F12) included
  • 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 and periodic systems of unprecedented sizes containing hundreds of atoms
  • Ground state analytical force constants, vibrational frequencies and vibrational spectra
  • Empirical dispersion correction for DFT calculations (including the DFT-D3 and DFT-D4 dispersion corrections)
  • 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

Periodic systems: crystals and surfaces

  • Periodic boundary conditions for 3D, 2D and 1D DFT and HF calculations
  • Brillouin zone sampling using k-points, geometry optimization, cell optimization
  • Band structure plots, density of states, export of periodic density and orbitals with most common file formats

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)