Post Hartree-Fock Features

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

  • Significantly enhanced coupled-cluster codes rewritten for better performance on multicore systems;

  • Single- and mixed-precision execution, RI and Cholesky decomposition within CC/EOM-CC for improved performance and access to larger molecules;

  • Energy, gradient, and properties for CCSD and EOM-CC/ADC methods;

  • More properties: two-photon cross-sections, ground- and excited-state (hyper)-polarizabilities, electronic circular dichroism rotatory strengths, non-adiabatic and spin-orbit couplings, Dyson orbitals;

  • Complex absorbing potentials within CC/EOM-CC framework for metastable electronic states: Energies, gradients, Dyson orbitals, exciton analysis;

  • Approximate EOM-CC methods for larger molecules;

  • PCM, QM/MM, and EFP for ADC and EOM-CC wave functions; density embedding for ADC;

  • ADC and EOM methods for core-ionized and core-excited states.

New Approaches for Strong Correlation:

  • Perfect quadruples and perfect hextuples methods for strong correlation problems;

  • Coupled-cluster valence bond (CCVB) and related methods for multiple bond breaking;

  • RAS-nSF methods;

  • Variational 2RDM methods;

  • Incremental and adaptive CI methods.