TURBOMOLE is a highly optimized software package for simulating large-scale quantum chemistry of molecules, clusters and periodic solids. TURBOMOLE software uses Gaussian base set and specializes in electronic structure prediction method such as: density function theory, Müller second order Plesset theory. These methods are combined with highly efficient and stable numerical algorithms such as direct integral and Laplace transform methods, identity clarity, natural orbital pairs and fast multipolarity. TURBOMOLE software is one of the fastest and most stable codes available for quantum chemistry. Unlike many other applications, the main focus of TURBOMOLE development is not to implement all methods and functions, but to provide a fast and stable code capable of treating industrial molecules in a reasonable amount of time and memory. .
Features and capabilities of TURBOMOLE:
- All standards and methods for Hartree-Fock, DFT, MP2, CCSD (T) base mode calculations
- Aroused state barriers at different levels of fRPA, TDDFT, CIS (D), CC2, ADC (2)
- Geometric optimization and molecular dynamics calculations
- Different properties and spectra of IR, UV / Vis, Raman, CD
- Fast and reliable code, like RI estimates 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
Read the Readme.txt file in the Crack folder.