LOCAL_WEAKP

Desired treatment of “weak pairs” in the local-CCSD method. A value of NEGLECT ignores weak pairs entirely. A value of NONE treats weak pairs in the same manner as strong pairs. A value of MP2 uses second-order perturbation theory to correct the local-CCSD energy computed with weak pairs ignored.

  • Type: string

  • Possible Values: NONE, MP2, NEGLECT

  • Default: NONE