Turbomole是德国卡尔斯鲁厄大学R. Ahlrichs教授领导的理论化学小组开发的一组量子化学计算程序。

Turbomole被认为是进行HF，DFT，MP2计算最快最稳定的代码之一。它的特色不是新方法和新功能，而在于解决如何用尽量短的时间和尽量少的内存需求，快速、稳定地处理工业应用型的分子。特别是它独有的RI-DFT方法，据称可以较其它大多数DFT程序节省10倍的CPU时间，因此非常适合于大分子计算或中等分子的重复性计算（如几何优化）。Turbomole目前支持串行和并行两种计算模式，可以运行于大多数主流UNIX平台上。TURBOMOLE今后将由COSMOlogic公司负责管理和销售。

COSMOlogic

TURBOMOLE

2016 version 7.1 | 1.7 Gb

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.

Release Notes of TURBOMOLE 7.1:

HERE

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 :

http://www.cosmologic.de

Language:

english

System Requirements:

PC / Linux

Supported Operating Systems:

HERE

Size:

1.7 Gb