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, 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

required system  

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 CPUs¹	powerpc-unknown-linux-gnu
SGI Altix ICE or UV, Intel Xeon running Linux	em64t-sgi-linux-gnu

Pictures

Installation guide 

 

Read the Readme.txt file in the Crack folder.

download link

Download COSMOlogic_TURBOMOLE_2016_v7.1

File password (s): www.downloadly.ir

Size

559 MB