TURBOMOLE
Lee woong jae
TURBOMOLE
Outline
Introduction The Founders University of Karlsruhe Program Overview Outstanding features of TURBOMOLE Feature list Conclusion
TURBOMOLE
Introduction
TURBOMOLE is a powerful quantum mechanics code for gas phase and solvent effects simulations.
TURBOMOLE is developed by Prof. Ahlrichs' Quantum Chemistry group at the University of Karlsruhe, Germany.
TURBOMOLE enables the computation of the structural, e
nergetic, electronic and optical properties of molecular systems in gas phase or in solvent, of their ground or excited states with high accuracy and reliability.
TURBOMOLEIntroduction
TURBOMOLEIntroduction
TURBOMOLEIntroduction
TURBOMOLE
Professor. Dr.
Reinhart Ahlrichs
The Founders
• Reinhart Ahlrichs studied Physics at the University of Goettingen.• From 1968-69 he was assistant at Goettingen. • He has been Professor of Theoretical chemistry at the University of Karlsruhe since 1975. • He also heads a research group at the Institute for Nanotechnology (INT) of Forschungszentrum Karlsruhe. • His group has initiated the development of the TURBOMOLE program among other things.
TURBOMOLE
University of Karlsruhe
The University of Karlsruhe, also known as Fridericiana, was founded in 1825.
It is one of the most prestigious technical universities in Germany located in the city of Karlsruhe, Germany and it is recognized as one of the leading research universities.
TURBOMOLE
Program Overview
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.
TURBOMOLE
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
TURBOMOLE
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
TURBOMOLE
Feature list-Key methods
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)
TURBOMOLE
Feature list-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)
TURBOMOLE Feature list-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 Frequency-dependent polarizabilities and optical rotations
TURBOMOLE Feature list-DFT and HF
ground and excited states
Vertical electronic excitation energies Gradients of the ground and excited state energy
with respect to nuclear positions; excited and ground state equilibrium structures; adiabatic excitation energies, emission spectra
Excited state electron densities, charge moments, population analysis
Excited state force constants by numerical differentiation of gradients, vibrational frequencies and vibrational spectra
TURBOMOLE
Feature list-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
TURBOMOLE
Feature list-MP2 and CC2 methods
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)
TURBOMOLE
Conclusion
Presently TURBOMOLE is one of the fastest and most stable codes available for standard quantum chemical applications.
Unlike many other programs, the main focus in the development of TURBOMOLE has not been to implement all new methods and functionals, but to provide a fast and stable code which is able to treat molecules of industrial relevance at reasonable time and memory requirements.