4.8 Hartree-Fock and Density-Functional Perturbative Corrections

4.8.1 Job Control

(June 30, 2021)

HFPC/DFPC calculations are controlled with the following $rem. HFPT turns on the HFPC/DFPC approximation. Note that HFPT_BASIS specifies the secondary basis set.

HFPT
       Activates HFPC/DFPC calculation.
TYPE:
       LOGICAL
DEFAULT:
       FALSE
OPTIONS:
       Single-point energy only
RECOMMENDATION:
       Use Dual-Basis to capture large-basis effects at smaller basis cost. See reference for recommended basis set, functional, and grid pairings.

HFPT_BASIS
       Specifies the secondary basis in a HFPC/DFPC calculation.
TYPE:
       STRING
DEFAULT:
       None
OPTIONS:
       None
RECOMMENDATION:
       See reference for recommended basis set, functional, and grid pairings.

DFPT_XC_GRID
       Specifies the secondary grid in a HFPC/DFPC calculation.
TYPE:
       STRING
DEFAULT:
       None
OPTIONS:
       None
RECOMMENDATION:
       See reference for recommended basis set, functional, and grid pairings.

DFPT_EXCHANGE
       Specifies the secondary functional in a HFPC/DFPC calculation.
TYPE:
       STRING
DEFAULT:
       None
OPTIONS:
       None
RECOMMENDATION:
       See reference for recommended basis set, functional, and grid pairings.