SAPT

Performs symmetry adapted perturbation theory (SAPT) analysis to quantitatively analyze non-covalent interactions.

SAPT(DFT)

SAPT_DFT_DO_DHF

Compute the Delta-HF correction?

SAPT_DFT_GRAC_DETERMINATION

How is the GRAC correction determined?

  • Type: string
  • Possible Values: INPUT
  • Default: INPUT

SAPT_DFT_GRAC_SHIFT_A

Monomer A GRAC shift?

  • Type: double
  • Default: 0.0

SAPT_DFT_GRAC_SHIFT_B

Monomer B GRAC shift?

  • Type: double
  • Default: 0.0

Expert SAPT(DFT)

SAPT_DFT_FUNCTIONAL

Underlying funcitonal to use for SAPT(DFT)

  • Type: string
  • Default: PBE0

SAPT_DFT_MP2_DISP_ALG

Which MP2 Exch-Disp module to use?

  • Type: string
  • Possible Values: FISAPT, SAPT
  • Default: SAPT

SAPT_FDDS_DISP_LEG_LAMBDA

Lambda shift in the space morphing for the FDDS Dispersion time integration

  • Type: double
  • Default: 0.3

SAPT_FDDS_DISP_NUM_POINTS

Number of points in the Legendre FDDS Dispersion time integration

  • Type: integer
  • Default: 10

SAPT_QUIET

Interior option to clean up printing