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.