SAPT_DFT_GRAC_COMPUTE

SAPT_DFT_GRAC_COMPUTE will enable automatically computing GRAC shifts prior to running SAPT(DFT). Note that the user must not specify a value for SAPT_DFT_GRAC_SHIFT_A or SAPT_DFT_GRAC_SHIFT_B to trigger this GRAC computation. “SINGLE” will try only once to converge the cation for computing a GRAC shift. “ITERATIVE” will adjust local Psi4 options (“LEVEL_SHIFT”, “LEVEL_SHIFT_CUTOFF”) to attempt to converge the neutral/cation calculations. “ITERATIVE” will try 3 times to converge the cation before failing the SAPT(DFT) computation.

• Type: string

• Possible Values: NONE, SINGLE, ITERATIVE

• Default: NONE