Description
TURBOMOLE is a highly optimized software package for simulating large-scale quantum chemistry of molecules, aggregates and periodic solids. The TURBOMOLE software uses the Gaussian basis and specializes in electronic structure prediction methods such as: density function theory, second order Müller Plesset theory. These methods are combined with highly 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 codes available for quantum chemistry. Unlike many other applications, the main development goal of TURBOMOLE is not to implement all methods and functions, but to provide fast and consistent code capable of processing industrial molecules in reasonable time and memory required. . .
Functions and characteristics of the TURBOMOLE:
- 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 IR, UV/Vis, Raman, CD properties and spectra
- 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
- Same version for all types of work
system required
TURBOMOLE is optimized to run out of the box on many hardware platforms running Linux, Windows, Apple with Mac OS X, IBM, SGI and Cray Unix/Linux systems which are 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 operating system are required. 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 | binaries included |
| 64-bit Linux/PC | em64t-unknown-linux-gnu, x86_64-unknown-linux-gnu |
| Apple MacOS X (Intel processors) | i686-apple-darwin |
| Windows 64 bit | Windows Vista, 7, 8, 10 |
| Chalk | on demand |
| IBM Linux on Power7/8 processors | powerpc-unknown-linux-gnu |
| SGI Altix ICE or UV, Intel Xeon under 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): ngaur.com
Cut
559 MB