Q-Chem

Q-Chem electronic structure software website: Q-Chem

Q-Chem user manual

Description of the EFP usage in Q-Chem can be found in “Effective Fragment Potential method” section of the Q-Chem manual EFP in Q-Chem.

The following functionality is available:

  • stand-alone EFP calculations

  • QM/EFP models (single-point energy only, polarizable embedding)

    • basic HF and DFT

    • coupled cluster and equation-of-motion methods via interface with CCMAN and CCMAN2 (CCSD, EOM-CCSD and various EOM variants (EE, IP, EA, SF etc.))

      • valence and core exciations

      • two-photon absorpion calculations

    • ADC family of methods

    • CIS and TF-DFT calculations

    • perturbative corrections for electronic excited states due to interaction with polarizable environment

    • pairwise interaction energy decomposition analysis for ground and excited states