Description
Q-Chem is a set of general electronic structures with a variety of new methods implemented using novel algorithms that enable fast computation of large systems on regular workstations using functional density and Wavelet based approaches provides The Q-Chem software provides an integrated graphical interface and input generator, a wide selection of functions and correlation methods, including excited state methods in the electronic state and the open-shell system. In addition to serving the computational chemistry community, Q-Chem also provides a class code development platform.
Features and facilities of Q-Chem:
- Fully integrated graphical interface including molecular builder, input generator, textual help and visualization tools
- DFT performance of hybrid and modified scattering
- Faster algorithms for calculating DFT, HF, and common categories
- Structure and vibrations of excited states with TD-DFT
- Methods of mapping complex potential energy surfaces
- Effective spatial models Strong correlation
- Effective terminal potential And QM/MM for large systems
- Analytical first and second derivatives for geometry optimization and harmonic frequency analysis
- Fast numerical integration of exchange-correlation with mrXC (multiple exchange-correlation)
- Efficient algorithms for fast synchronization
- A variety of guess options (including MOM)
- Various types of local, GGA, mGGA, hybrid, doubling, dispersion modified, range separation capability (Energy and analytical first and second derivatives)
- TDDFT and spin-flip-TDDFT formulations (energy and slope)
- Perform a number of general quantum chemistry calculations, such as Hartree-Fock and density functional theory
required system Q-Chem
Operating system
GNU/Linux x86_64
Pictures
Installation guide
Read the Readme.txt file.
download link
Download Q-Chem_5.0.1_Linux_x64
Password file(s): www.downloadly.ir
Size
203 MB