EMBED_METHOD

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How are the fragments being formed? * For the purpose of this keyword a group is a collection of * atoms that appear together in each fragment. For example * one usually does not fragment across a C-H bond so each * C-H unit will be it’s own group. We also do not fragment * 3, 4, 5, or 6 membered rings, so all atoms in the ring, * and all H atoms attached to those atoms are a group, hence * a benzene molecule is one group. * * USER_DEFINED (Default) Fragments are specified using Psi4’s default * fragment syntax (see for example how to prepare a * SAPT input) * BOND_BASED Fragments are taken to be each unique set of * groups seperated by at most N bonds. (N=2 is default) * DISTANCE_BASED All groups whose center-of-mass is within * r A (r=3.0 default) of a group are in a fragment along * with that group *

  • Type: string
  • Default: NONE