Post Hartree-Fock Methods in Q-Chem


Møller-Plesset Perturbation Theory





Coupled-Cluster and Diagrammatic Theories





Methods for Strong Correlation



MP2 Methods


  • RI-MP2 energy and gradients
  • Dual-Basis MP2
  • Optimized-Orbital MP2 improves accuracy for open-shell species
  • Latest κ-OOMP2 energies and gradients



Coupled-Cluster, Equation-of-Motion, and Algebraic Diagrammatic Construction Methods


  • Enhanced performance on multicore systems
  • RI and Cholesky decomposition
  • Optional single-precision execution within CC/EOM-CC for improved performance
  • Energy, gradient, and properties for CCSD, EOM-EE/SF/IP/EA-CCSD
  • Static and dynamic polarizabilities
  • Approximate EOM-CC methods for larger molecules
  • PCM and EFP embedding for ADC and EOM-CC wave functions
  • ADC and EOM methods for core-ionized and core-excited states



Methods for Strong Correlation


SMM modeled by SF-TDDFT