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New Features in Q-Chem 5.0


Download the Q-Chem 5.0 white paper here.

A partial list of features which will be included in Q-Chem 5.0 are:
  1. Quantum chemistry’s broadest range of density functionals. Over 200 functionals!

  2. New parallel capabilities. The new occ-RI-K method significantly speeds up hybrid DFT calculations of the energy and gradient in large basis sets. OpenMP parallel DFT frequency is available. Improved parallel RI-MP2 and coupled cluster gradients.

  3. All-new effective core potential library. Vital for heavy elements, it provides higher angular momentum capabilities for energies, analytical gradients and analytical frequencies. Also improved precision and support for OpenMP parallel evaluation.

  4. New solvation and QM/MM capabilities. The CMIRS solvation method is available. New capabilities to model solvation effects on excited states and NMR are included.

  5. New energy decomposition analysis (EDA) methods. The DFT-based second generation ALMO-EDA with stable basis set limits is implemented, and its single bond extension is available. The adiabatic EDA and MP2 ALMO-EDA are included.

  6. New anharmonic methods. The uncoupled mode model is available for more accurate anharmonic thermochemistry than harmonic analysis. A new anharmonic vibrations module is included for accurate spectroscopic prediction.

  7. New electron correlation methods. For strongly correlated molecules, unique new methods, include NOCI-MP2, spin-flip extensions, CCVB for open shells, CCVB-SD energies and gradients for closed shells. Traditional CASSCF is now available.

  8. General improvements. Greatly expanded basis set library. New visualization capabilities in IQmol front end.


Q-Chem Webinar 26: A Preview of Q-Chem 5.0, March 23, 2017. A registration link, as well as further information, can be found here.

Q-Chem User Workshop to introduce Q-Chem 5.0, April 2, 2017. A registration link, as well as further information, can be found here. Keep Q-Chem in mind when making your ACS travel plans!