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, 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.

TURBOMOLE Introduction

TURBOMOLE Introduction

TURBOMOLE Introduction

TURBOMOLE The Founders University of Goettingen. 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. Professor. Dr. Reinhart Ahlrichs

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.

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.

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 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

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.

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.

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

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

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

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)

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.