Quantum Chemistry

TURBOMOLE is a collaborative, multi-national software development project aiming to provide highly efficient and stable computational tools for quantum chemical simulations of molecules, clusters, periodic systems, and solutions. The TURBOMOLE software suite is optimized for widely available, inexpensive, and resource-efficient hardware such as multi-core workstations and small computer clusters. TURBOMOLE specializes in electronic structure methods with outstanding accuracy-cost ratio, such as density functional theory including local hybrids and the random phase approximation (RPA), GW-Bethe–Salpeter methods, second-order Møller–Plesset theory, and explicitly correlated coupled-cluster methods. TURBOMOLE is based on Gaussian basis sets and has been pivotal for the development of many fast and low-scaling algorithms in the past three decades, such as integral-direct methods, fast multipole methods, the resolution-of-the-identity approximation, imaginary frequency integration, Laplace transform, and pair natural orbital methods.

All standard and state of the art methods for ground state calculations

• very fast molecular and periodic DFT codes
• very efficient Coupled-Cluster-F12 implementation
• Excited state calculations at different levels (full RPA, TDDFT, ADC(2), CC2, …)
• Many unique functionalities for excited states at the DFT and CC2 level
• Broad support for symmetry and relativistic effects
• Structure optimizations and molecular dynamics calculations
• Various properties and spectra
• Fast and reliable code
• Parallel version for all kind of jobs

Typical TURBOMOLE applications involve structure optimizations and transition state searches in ground and electronically excited states, calculations of energies and thermodynamic functions as well as optical, electric, and magnetic properties, and ab initio molecular dynamics simulations within and beyond the Born-Oppenheimer approximation. For condensed matter simulations, an efficient implementation of periodic boundary conditions, solvation models and more general atomistic electrostatic and polarizable embeddings are available.

Zastra Innovations

KB - Drug Discovery

[email protected]

2022 (C)