Coming Soon in Q-Chem 5.2

 

Release log for prior release, Q-Chem 5.1

Our next version, Q-Chem 5.2, will be released this Spring! Pre-order your copy today!

 

New features and methods
  • Improvements to the DFT capabilities:  

    • Support for analytic frequency calculations using meta-GGA density functionals
    • Support for analytic frequency calculations using resolution-of-the-identity (density-fitted) Coulomb
    • Improved performance of partial hessian calculations using DFT
    • New density functionals: revM06, revM11(contribution by Dr. Roberto Peverati)

  • Increased availability of basis sets: High angular momentum basis functions (up to k-functions) supported for most SCF, RI-MP2, CC/EOM-CC/ADC calculations
  • Suite of mixed-precision CC and EOM-CC capabilities for up to 2x speedup (contribution by Pavel Pokhilko and Prof. Anna Krylov)
  • And many more features and improvements