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

LOCAL_CONVERGENCE

Convergence criteria for the Foster-Boys orbital localization

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

Expert Expert Options

DLPNO_ALGORITHM

Which DLPNO Algorithm to run (not set by user)

  • Type: string

  • Possible Values: MP2

  • Default: MP2

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

Expert DOI Grid Options

DOI_BASIS_TOLERANCE

Screening criteria for basis function values on DOI grids

DOI_PRUNING_SCHEME

Pruning scheme for DOI grids

  • Type: string

  • Possible Values: ROBUST, TREUTLER, NONE, FLAT, P_GAUSSIAN, D_GAUSSIAN, P_SLATER, D_SLATER, LOG_GAUSSIAN, LOG_SLATER, NONE

  • Default: ROBUST

DOI_RADIAL_POINTS

Number of radial points in DOI grid

  • Type: integer

  • Default: 25

DOI_SPHERICAL_POINTS

Number of spherical points in DOI grid

  • Type: integer

  • Default: 50