COSMOlogic TURBOMOLE 2016 version.7.1
COSMOlogic has presented 7.1 version of TURBOMOLE 2016, is a highly optimized software package for large-scale quantum chemical simulations of molecules, clusters, and periodic solids.
Turbomole uses Gaussian basis sets and specializes on predictive electronic structure methods with excellent cost to performance characteristics, such as (time-dependent) density functional theory (TDDFT), second-order Moller-Plesset theory, and explicitly correlated coupled cluster (CC) methods. These methods are combined with ultraefficient and numerically stable algorithms such as integral-direct and Laplace transform methods, resolution-of-the-identity, pair natural orbitals, fast multipole, and low-order scaling techniques.
It provides:
- all standard and state of the art methods for ground state calculations (Hartree-Fock, DFT, MP2, CCSD(T))
- excited state calculations at different levels (full RPA, TDDFT, CIS(D), CC2, ADC(2), ...)
- geometry optimizations, transition state searches, molecular dynamics calculations
- various properties and spectra (IR, UV/Vis, Raman, CD)
- fast and reliable code, approximations like RI are used to speed-up the calculations without introducing uncontrollable or unkown errors
- parallel version for almost all kind of jobs
- free graphical user interface
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.
About COSMOlogic GmbH & Co.
Founded by Andreas Klamt in 1999 COSMOlogic introduced the COSMO-RS implementation COSMOtherm to the chemical engineering community from where it spread to many fields of science. COSMOtherm has changed the way people make predictions in fluid phase thermodynamics and is now established as a standard tool.
In addition, COSMOlogic has developed a series of COSMOtools for special purpose applications such as micelle partitioning or 3D-alignment and QSAR. The product portfolio is completed by the quantum chemistry suite TURBOMOLE with applications ranging from chemical reactions to OLEDs.
Product: COSMOlogic TURBOMOLE
Version: 2016 version 7.1 with GUI TmoleX 4.2
Supported Architectures: x64
Website Home Page : Language: english
System Requirements: PC / Linux
Supported Operating Systems: Size: 1.7 Gb
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