DFT-Based ALMO-EDA

Charge Transfer
  • Charge transfer (CT) in ALMO-EDA: stabilization effect due to inter-fragment orbital relaxation

  • Perturbative charge-transfer analysis (CTA): decomposition of the amount of CT (ΔQ) and the associated energetic stabilization (ΔE) into forward and backward contributions

  • Complementary occupied/virtual pairs (COVP) anaylsis

    • Based on perturbative CTA

    • Rotates the polarized ALMOs within a molecule to achieve a compact orbital representation of CT between a pair of molecules

    • Helps chemists quantify and visualize CT effects

  • Variational forward-backward (VFB) analysis

    • Decomposes CT stabilization energy into forward and backward contributions using two variationally optimized “one-way” CT states

    • Can be seamlessly integrated with the adiabatic ALMO-EDA scheme, facilitating analysis of the effects of forward and backward CT on molecular properties