COSMOlogic TURBOMOLE 7.4

TURBOMOLE is a highly optimized software package for large-scale quantum chemical simulations of molecules, clusters, and periodic solids. TURBOMOLE uses a Gaussian basis set and specialized electronic structure prediction methods, including density functional theory, second-order Plesset theory, and Mueller.

These methods are combined with extremely efficient and stable numerical algorithms, such as direct integral and Laplace transform methods, identity resolution, natural orbital pairing, and fast multipoles.

TURBOMOLE is one of the fastest and most stable codes available for quantum chemistry. Unlike many other programs, the main focus in developing TURBOMOLE has not been to implement all methods and functions, but to provide a fast and stable code that is capable of treating industrial molecules in reasonable time and memory requirements.

Features and functions of TURBOMOLE software:

• All standards and methods for ground state calculations Hartree-Fock, DFT, MP2, CCSD(T)
• Excited state representations at different levels fRPA, TDDFT, CIS(D), CC2, ADC(2)
• Geometric optimization and molecular dynamics calculations
• Various properties and spectra of IR, UV/Vis, Raman, CD
• Fast and reliable code, estimators such as RI used to speed up calculations without introducing uncontrollable or unknown errors
• Development of COSMOtools for specific applications such as micelle partitioning or 3D-alignment and QSAR
• Equal version for all types of jobs