Q-Chem 5.0.1 Linux x64

Description

Q-Chem is a set of general electronic structures with a variety of new methods implemented using state-of-the-art algorithms that provide fast computing of large systems at regular workstations using performance density and wave-based approaches. he does. Q-Chem software provides an integrated graphical interface and input generator, a large selection of functions and correlation methods, including electronic state-of-the-art emotion modes and open shell systems. 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 constructor, input generator, text help and visualization tools

Dispersion and modified DFT hybrid performance

Faster algorithms for calculating DFT, HF, and common batches

Emotional state structures and vibrations with TD-DFT

Surveying methods have potentially complex energy levels

Effective spatial models Strong correlations

Effective definite potential and QM / MM for large systems

First and second analytical derivatives for optimizing geometry and harmonic frequency analysis

Rapid numerical integration of exchange-correlation with mrXC (multiple exchange correlation)

Efficient algorithms for fast synchronization

A variety of guessing options (including MOM)

Various local types, GGA, mGGA, hybrid, double, dispersion modified, range separation capability (energy and first and second analytical derivatives)

TDDFT and spin-flip-TDDFT formulations (energy and slope)

Perform a number of general quantum chemistry calculations, such as Hartree-Fock and performance density theory

Q-Chem system requirements

Operating system GNU/Linux x86_64

Installation

Read the Readme.txt file.