Psi4 Project Logo

CFOUR_FD_USEGROUPΒΆ

In finite difference calculations using the FINDIF option, this keyword specifies the point group to be used in generating the symmetry-adapted vibrational coordinates. FULL (= 0) specifies the full molecular point group, COMP (= 1) specifies the Abelian subgroup used in the electronic structure calculation.

  • Type: string
  • Possible Values: FULL, COMP
  • Default: FULL