1. TURBOMOLE
Lee woong jae

2. TURBOMOLE Outline Introduction The Founders University of Karlsruhe
Program Overview
Outstanding features of TURBOMOLE
Feature list
Conclusion

3. 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, energetic, electronic and optical properties of molecular systems in gas phase or in solvent, of their ground or excited states with high accuracy and reliability.

4. TURBOMOLE
Introduction

5. TURBOMOLE
Introduction

6. TURBOMOLE
Introduction

7. TURBOMOLE The Founders University of Goettingen.
Reinhart Ahlrichs studied Physics at the
University of Goettingen.
From 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.
Professor. Dr.
Reinhart Ahlrichs

8. University of Karlsruhe
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.

9. 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.

10. 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

11. Feature list-Key methods
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

12. Feature list-Key methods
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)
Møller-Plesset perturbation theory (MP) is one of several quantum chemistry post-Hartree-Fock ab initio methods in the field of computational chemistry
Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several quantum chemical post-Hartree-Fock ab initio quantum chemistry methods in the field of computational chemistry. It starts from the Hartree-Fock molecular orbital method and adds a correction term to take into account electron correlation. Some of the most accurate calculations for small to medium sized molecules use this method.
COSMO is the abbreviation for "Conductor-like Screening Model", a calculation method for determining the electrostatic interaction of a molecule with a solvent.

13. Feature list-Key properties
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)
Proton NMR shielding constants and chemical shifts for hydrogen guests in small and large cages of structure II clathrates are calculated using density-functional theory and the gauge-invariant atomic-orbital method.
Molecular dynamics (MD) is a form of computer simulation in which atoms and molecules are allowed to interact for a period of time by approximations of known physics, giving a view of the motion of the atoms. Because molecular systems generally consist of a vast number of particles, it is impossible to find the properties of such complex systems analytically; MD simulation circumvents this problem by using numerical methods.

14. Feature list-DFT and HF ground and excited states
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

15. Feature list-DFT and HF ground and excited states
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

16. Feature list-MP2 and CC2 methods
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

17. Feature list-MP2 and CC2 methods
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)

18. 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.