Description
Q-Chem is a suite of generalized electronic structures with a variety of new methods implemented using novel algorithms that enable rapid computation of large systems on standard workstations using density functional and wavelet approaches he does. Q-Chem software provides an integrated graphical interface and input generator, offering a large selection of correlation functions and methods, including electron-excitation modes and open-shell systems. In addition to serving the computational chemistry community, Q-Chem also provides a class code development platform.
Features and characteristics of Q-Chem:
- Fully integrated GUI including Molecular Builder, input generator, text help and visualization tools
- Performance of dispersed and modified hybrid DFT
- Faster algorithms for DFT, HF and regular batch calculations
- Structures and vibrations of emotional states with TD-DFT
- Surface mapping methods with potentially complex energy
- Efficient spatial models strong correlation
- Effective deterministic potential and QM/MM for large systems
- First and second analytical derivatives of geometry optimization and harmonic frequency analysis
- Fast Numerical Integration of Exchange Correlation with mrXC (Multiple Exchange Correlation)
- Efficient algorithms for fast synchronization
- Types of Assumption Options (including MOM)
- Different local variants, GGA, mGGA, hybrid, double, dispersive modified, range separable ( first and second analytic energies and derivatives ,
- Formulations of TDDFT and spin-flip-TDDFT (energy and slope)
- Perform a number of general quantum chemical calculations such as Hartree-Fock theory and density functional theory
required system
operating system
GNU/Linux x86_64
Pictures
installation manual
Read the Readme.txt file.
Download link
Download Q-Chem_5.0.1_Linux_x64
File password(s): free download software
size
203 MB