COSMOlogic TURBOMOLE 2016 7.1 Is a computational chemical engineering software ab initio. COSMOlogic TURBOMOLE software is able to perform structural optimization calculations, search of transition modes, molecular dynamics, IR spectrum, UV / Vis spectrum. In this software, there is Hartree-Fock, DFT, MP2, CCSD calculations. Unlike many other software, this software is the main focus in the development of TURBOMOLE to analyze all methods and implementation functions and is able to treat industrial molecules in a reasonable time and memory required.
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. Features of COSMOlogic TURBOMOLE software:All standards and methods for computations and ground state excited at different levels of geometric optimization and molecular dynamics calculations. Properties and different spectra of IR, UV / Vis, Raman, CD. Fast and reliable codes, RI estimation to speed up calculations without introducing uncontrollable errors. Or unknown
Features
All standards and methods for ground state computation Hartree-Fock, DFT, MP2, CCSD (T)
Excitation state tests at different levels of 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, such as RI estimates used to speed up computation without introducing uncontrolled or unknown errors
Develop COSMOtools for specific applications such as micellar partitioning or 3D-alignment and QSAR
Equal version for all types of jobs
“COSMOlogic TURBOMOLE 2016 v7.1” :
TURBOMOLE is a highly optimized software package for simulating large-scale quantum chemistry of molecules, clusters and periodic solids. TURBOMOLE software uses the Gaussian basis set and specializes in electron structure prediction methods including: density function theory, second-order Müller Plesset theory. These methods are combined with ultra-efficient and stable numerical algorithms such as direct integral and Laplace transform, identity resolution, natural orbital coupling and fast polarization. TURBOMOLE software is one of the fastest and most stable code 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 consistent code capable of treating industrial molecules in a reasonable amount of time and memory required. .
System Requirement
- TURBOMOLE is optimized to run out-of-the-box on many hardware platforms running Linux, Windows,
Apple systems with Mac OS X, IBM, SGI and Cray Unix / Linux machines which are usually available at
supercomputer centers.
In general we recommend machines with at least 1 GB of memory per core and a few ten GB of free disk
space. 64Bit Hardware and OS is mandatory. All versions of TURBOMOLE include the parallel version, but
for intense use or demanding parallel jobs Linux is highly recommended
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COSMOlogic TURBOMOLE 2016 v7.1
