Q-Chem 5.0.1 Linux x64

Q-Chem is a set of generalized electronic structures with a variety of new methods implemented using novel algorithms that enable rapid computation of large systems at regular workstations using functional density and wave-based approaches . he does. The Q-Chem software provides an integrated graphical interface and input generator, providing a large selection of correlational functions and methods, including electron-emotion modes and open-shell systems. In addition to serving the computational chemistry community, Q-Chem also offers a class code development platform.

Features and Features of Q-Chem:

• Fully integrated GUI including Molecular Builder, Input Generator, Text Assist and Visualization Tools
• Dispersed and modified hybrid DFT performance
• Faster algorithms for computing DFT, HF, and common batches
  
• Structures and vibrations of emotional states with TD-DFT
• Surface mapping methods with potentially complex energy
• Effective 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 Numerical Integration of Exchange-Correlation with mrXC (Multiple Exchange Correlation)
• Efficient algorithms for fast syncing
• Types of conjecture options (including MOM)
• Various local variants, GGA, mGGA, hybrid, double, dispersive modified, range separable ( first and second analytic energy and derivatives )
  
• TDDFT and spin-flip-TDDFT formulations (energy and slope)
• Perform a number of general quantum chemistry calculations, such as the Hartree-Fock theory and the density function theory
  

required system  

Operating system
GNU / Linux x86_64

Pictures

Installation guide

Read the Readme.txt file.

download link

Download Q-Chem_5.0.1_Linux_x64

Size

203 MB