COSMologic TURBOMOLE 2016 v7.1 x64 - Download

Description

TURBOMOLE is a highly optimized software package for large-scale quantum chemistry simulations of molecules, clusters, and periodic solids. The TURBOMOLE software uses a Gaussian basis set and specializes in electronic structure prediction methods such as density functional theory, second-order Müller Plesset theory. These methods are combined with extremely efficient and stable numerical algorithms such as direct integral and Laplace transform, identity resolution, natural orbital coupling, and beam polarization. The 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 fast and consistent code capable of processing industrial molecules in a reasonable amount of time and memory. ,

Features and characteristics of TURBOMOLE:

All standards and methods for Hartree-Fock, DFT, MP2, CCSD(T) calculations
Mode of excitation 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 estimators, used to speed up computation without introducing uncontrollable or unknown errors.
Develop COSMO tools for specific applications such as micelle separation or 3D alignment and QSAR
An equal version for all types of jobs

required system

TURBOMOLE is optimized to run out-of-the-box on a wide range of hardware platforms using Linux, Windows, Apple systems with Mac OS X, IBM, SGI and Cray Unix/Linux machines commonly available in supercomputer centers.

In general, we recommend machines with at least 1 GB of memory per core and a few tens of GB of free disk space. 64-bit hardware and OS is required. All versions of TURBOMOLE include a parallel version, but for intensive use or time-consuming parallel jobs, using Linux is highly recommended.

Currently supported hardware platforms

platform	contained binaries
Linux/PC 64bit	em64t-unknown-linux-gnu, x86_64-unknown-linux-gnu
Apple macOS	i686-apple-darwin
Windows 64bit	Windows Vista, 7, 8, 10
crack	on demand
On IBM Linux Power7/8 processors	powerpc-unknown-linux-gnu
SGI Altix ICE or UV, Intel Xeon running Linux	em64t-sgi-linux-gnu