Description
Q-Chem is a set of generalized electronic structures with a variety of new methods implemented using new algorithms that allow rapid computation of large systems on regular workstations using density functional and wave-based approaches . he does. Q-Chem software provides an integrated graphical interface and input generator, offering a wide selection of functions and correlation methods, including electronic emotion modes and open-shell systems. In addition to serving the computational chemistry community, Q-Chem also offers a class code development platform.
Q-Chem Features and Functionality:
- Fully integrated GUI including Molecular Builder, Input Generator, Text Assist and Visualization Tools
- Scattered and Modified Hybrid DFT Performance
- Faster algorithms for calculating DFT, HF and current lots
- Structures and vibrations of emotional states with TD-DFT
- Surface mapping methods with potentially complex energy
- Efficient spatial models of strong correlation
- Effective deterministic potential and QM/MM for large systems
- Analytical first and second derivatives for geometry optimization and harmonic frequency analysis
- Rapid digital integration of exchange correlation with mrXC (Multiple Exchange Correlation)
- Efficient algorithms for fast synchronization
- Types of guess options (including MOM)
- Various local variants, GGA, mGGA, hybrid, dual, modified dispersive, separable ( first and second analytic energies and derivatives )
- TDDFT and spin-flip-TDDFT formulation (energy and slope)
- Perform a number of general quantum chemical calculations, such as Hartree-Fock theory and density function theory
system required
Operating system
GNU/Linux x86_64
Pictures
Installation guide
Read the Readme.txt file.
Download link
Download Q-Chem_5.0.1_Linux_x64
File password(s): ngaur.com
Cut
203 MB