Q-Chem: Facilitating Worldwide Scientific Breakthroughs

Q-Chem is a comprehensive ab initio quantum chemistry software for accurate predictions of molecular structures, reactivities, and vibrational, electronic and NMR spectra. The new release of Q-Chem 5 represents the state-of-the-art of methodology from the highest performance DFT/HF calculations to high level post-HF correlation methods:
  • Fully integrated graphic interface including molecular builder, input generator, contextual help and visualization toolkit;

  • Dispersion-corrected and double hybrid DFT functionals;

  •  Faster algorithms for DFT, HF, and coupled-cluster calculations;

  •  Structures and vibrations of excited states with TD-DFT;

  • Methods for mapping complicated potential energy surfaces;

  • Efficient valence space models for strong correlation;

  •  More choices for excited states, solvation, and charge-transfer;

  •  Effective Fragment Potential and QM/MM for large systems;

  •  For a complete list of new features, click here.

IQmol: Q-Chem Graphical User Interface

The smart choice in molecular visualization software!

The above image, generated in IQmol, shows the lowest unoccupied molecular orbital (LUMO) for the 12-crown-4 ether complexed with a lithium cation. The mesh superimposed on the system shows the total density.

Founded in 1993, Q-Chem strives to bring its customers state-of-the-art methods and algorithms for performing quantum chemistry calculations. Cutting-edge innovation, performance, and robustness are Q-Chem’s distinguishing features. Q-Chem is an open-teamware project, and the latest release includes contributions from more than 100 developers in 9 countries.

 Features that make Q-Chem Stand Apart from the Competition:
  • Density Functionals
  • Post Hartree-Fock Features
  • Excited State and Open-Shell Species
  • Property Analysis
  • Reaction Paths, Vibrational Analysis and Molecular Dynamics
  • Effective Core Potentials for Heavy Elements
  • Environmental Effects: Solvation Model, EFP and QM/MM
  • Computational Efficiency

Contact Us for purchasing a license for the software.