COSMOlogic TURBOMOLE 7.4 x64

Published on: 2024-08-31 19:16:16

Categories: 12

Description

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 such as: density function 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 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. .

TURBOMOLE Features and Features:

All Standards and Methods for Hartree-Fock, DFT, MP2, CCSD (T) Calculations
Excitation mode tests 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, 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

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