Capping Methods

When fragmenting large covalently-bonded molecules one must necessarily sever covalent bonds (i.e., assign covalently bonded atoms to different fragments). Splitting the bonding pair of electrons evenly among the fragments leads to large perturbations in the electronic structure (i.e., radicals). Capping methods mitigate this by providing a surrogate for the target system’s electronic environment.

Contents:

• H Capping
  • Simple Replacement
  • Standard Distance
  • DCLC Capping Method
  • Weighted Distance
• Other Types of Caps
  • Dummy Group
• FMO Capping Method
  • FMO99 Capping
  • FMO00 Capping
  • FMO04 Capping