TURBOMOLE

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 • 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

8. 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. 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

11. 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. 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)

13. 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)

14. 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. 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. 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. 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.