COSMOlogic TURBOMOLE 2016 v7.1 x64

Description

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, Mller 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 facilities 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 Michelle partitioning or 3D-alignment and QSAR

Equal version for all types of jobs

System requirements

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 free disk space. 64Bit Hardware and OS is mandatory. All versions of TURBOMOLE include the parallel version, but for intense use or time demanding parallel jobs Linux is highly recommended.

Currently supported hardware platforms Platform included binaries Linux/PC 64bit em64t-unknown-linux-gnu, x86_64-unknown-linux-gnu Apple MacOS X (Intel CPUs) i686-apple-darwin Windows 64bit Windows Vista, 7, 8, 10 Cray upon request IBM Linux on Power7/8 CPUs powerpc-unknown-linux-gnu SGI Altix ICE or UV, Intel Xeon running Linux em64t-sgi-linux-gnu

Installation

Read the Readme.txt file in the Crack folder.