DLPNO¶
Performs DLPNO-MP2 computations for RHF reference wavefunctions.
General Options¶
DF_BASIS_MP2¶
Auxiliary basis set for MP2 density fitting computations. Defaults to a RI basis.
Type: string
Possible Values: basis string
Default: No Default
DLPNO_LOCAL_ORBITALS¶
Orbital localizer
Type: string
Possible Values: BOYS, PIPEK_MEZEY
Default: BOYS
DLPNO_MAXITER¶
Maximum number of iterations to determine the MP2 amplitudes.
Type: integer
Default: 50
E_CONVERGENCE¶
Energy convergence criteria for local MP2 iterations
Type: conv double
Default: 1e-6
LOCAL_CONVERGENCE¶
Convergence criteria for the Foster-Boys orbital localization
Type: conv double
Default: 1.0e-12
LOCAL_MAXITER¶
Maximum iterations in Foster-Boys localization
Type: integer
Default: 1000
PNO_CONVERGENCE¶
General convergence criteria for DLPNO methods
Type: string
Possible Values: LOOSE, NORMAL, TIGHT
Default: NORMAL
R_CONVERGENCE¶
Residual convergence criteria for local MP2 iterations
Type: conv double
Default: 1e-6
Expert Expert Options¶
F_CUT¶
Fock matrix threshold for treating ampltudes as coupled during local MP2 iterations
Type: double
Default: 1e-5
S_CUT¶
Overlap matrix threshold for removing linear dependencies
Type: double
Default: 1e-8
T_CUT_CLMO¶
Basis set coefficient threshold for including basis function (m) in domain of LMO (i)
Type: double
Default: 1e-2
T_CUT_CPAO¶
Basis set coefficient threshold for including basis function (n) in domain of PAO (u)
Type: double
Default: 1e-3
T_CUT_DO¶
DOI threshold for including PAO (u) in domain of LMO (i)
Type: double
Default: 1e-2
T_CUT_DO_PRE¶
DOI threshold for including PAO (u) in domain of LMO (i) during pre-screening
Type: double
Default: 3e-2
T_CUT_DO_IJ¶
DOI threshold for treating LMOs (i,j) as interacting
Type: double
Default: 1e-5
T_CUT_MKN¶
Mulliken charge threshold for including aux BFs on atom (a) in domain of LMO (i)
Type: double
Default: 1e-3
T_CUT_PNO¶
Occupation number threshold for removing PNOs
Type: double
Default: 1e-8
T_CUT_PRE¶
Pair energy threshold (dipole approximation) for treating LMOs (i, j) as interacting
Type: double
Default: 1e-6
