DLPNO

Performs DLPNO-MP2/CCSD/CCSD(T) computations for RHF reference wavefunctions.

General Options

DF_BASIS_CC

Auxiliary basis set for density-fitted coupled cluster computations. Defaults to a RI basis.

  • Type: string

  • Possible Values: basis string

  • Default: No Default

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/CCSD/CCSD(T) amplitudes.

  • Type: integer

  • Default: 50

DLPNO_TOGGLE_MEMORY

Perform automatic memory checks to toggle between core and disk? (NOT recommended to change this for average user).

E_CONVERGENCE

Energy convergence criteria for local MP2/CCSD/CCSD(T) 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, VERY_TIGHT

  • Default: NORMAL

R_CONVERGENCE

Residual convergence criteria for local MP2/CCSD/CCSD(T) iterations

T_CUT_DO

DOI threshold for including PAO (u) in domain of LMO (i)

  • Type: double

  • Default: 1e-2

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

DLPNO-CCSD Specific Options

T_CUT_PAIRS

The tolerance to decide between “Weak Pairs” and “Strong Pairs” after the initial pair prescreening

  • Type: double

  • Default: 1e-5

DLPNO-CCSD(T) Specific Options

T_CUT_TNO

Occupation number threshold for removing TNOs

  • Type: double

  • Default: 1e-9

Expert Expert Options

DLPNO_ALGORITHM

Which DLPNO Algorithm to run (not set by user)

  • Type: string

  • Possible Values: MP2, CCSD, CCSD(T)

  • Default: CCSD(T)

DLPNO_AO_INTS_TOL

AO ERI Schwarz Screening tolerance for building DF ints in DLPNO

F_CUT

Fock matrix threshold for treating ampltudes as coupled during local MP2 iterations

  • Type: double

  • Default: 1e-5

MIN_PNOS

Minimum number of PNOs required in each pair

  • Type: integer

  • Default: 5

S_CUT

Overlap matrix threshold for removing linear dependencies

  • Type: double

  • Default: 1e-8

T0_APPROXIMATION

Use T0 approximation for DLPNO-CCSD(T)? (not set explicitly), triggered by indicating ‘dlpno-ccsd(t0)’ rather than ‘dlpno-ccsd(t)’

T_CUT_CLMO

Basis set coefficient threshold for including basis function (m) in domain of LMO (i)

  • Type: double

  • Default: 1e-4

T_CUT_CPAO

Basis set coefficient threshold for including basis function (n) in domain of PAO (u)

  • Type: double

  • Default: 1e-4

T_CUT_DO_IJ

DOI threshold for treating LMOs (i,j) as interacting

  • Type: double

  • Default: 1e-5

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_UV

DOI threshold for treating PAOs (u,v) as interacting

  • Type: double

  • Default: 1e-5

T_CUT_PRE

Pair energy threshold (dipole approximation) for treating LMOs (i, j) as interacting

  • Type: double

  • Default: 1e-6

Expert DLPNO-CCSD Specific Options

T_CUT_ENERGY

MP2 pair energy tolerance for removing PNOs

  • Type: double

  • Default: 0.997

T_CUT_ENERGY_MP2

Pair energy tolerance for removing PNOs (for preceeding DLPNO-MP2 computation)

  • Type: double

  • Default: 0.999

T_CUT_PAIRS_MP2

The tolerance to decide between “Weak Pairs” and “SC-MP2 Pairs” after dipole screening

  • Type: double

  • Default: 1e-6

T_CUT_PNO_MP2

Occupation number threshold for removing PNOs (for preceeding DLPNO-MP2 computation)

  • Type: double

  • Default: 1e-10

T_CUT_TRACE

How much to scale T_CUT_PNO by for diagonal PNOs / options.add_double(“T_CUT_PNO_DIAG_SCALE”, 3e-2); /- How much to scale T_CUT_PNO for core pairs / options.add_double(“T_CUT_PNO_CORE_SCALE”, 1e-2); /- Occupation trace sum threshold for removing PNOs

  • Type: double

  • Default: 0.999

T_CUT_TRACE_MP2

Occupation trace sum threshold for removing PNOs (for preceeding DLPNO-MP2 computation)

  • Type: double

  • Default: 0.9999

Expert DLPNO-CCSD(T) Specific Options

F_CUT_T

Fock matrix threshold for treating ampltudes as coupled during local (T) iterations

  • Type: double

  • Default: 1e-3

MIN_TNOS

Minimum number of TNOs required in each triplet

  • Type: integer

  • Default: 9

TRIPLES_MAX_WEAK_PAIRS

Maximum number of weak pairs in (ij, jk, ik) to consider when forming triplet ijk

  • Type: integer

  • Default: 1

T_CUT_DO_TRIPLES

LMO/PAO threshold for the (T) algorithm

  • Type: double

  • Default: 1e-2

T_CUT_DO_TRIPLES_PRE

LMO/PAO threshold for the prescreening portion of the (T) algorithm

  • Type: double

  • Default: 2e-2

T_CUT_ITER

Energy difference in which to stop considering triples in iterative (T)

  • Type: double

  • Default: 1e-5

T_CUT_MKN_TRIPLES

Local density fitting tolerance for the (T) algorithm

  • Type: double

  • Default: 1e-2

T_CUT_MKN_TRIPLES_PRE

Local density fitting tolerance for the prescreening portion of the (T) algorithm

  • Type: double

  • Default: 0.1

T_CUT_TNO_PRE

Occupation number threshold used in the prescreening step

  • Type: double

  • Default: 1e-7

T_CUT_TNO_STRONG_SCALE

T_CUT_TNO scaling for strong triplets in the iterative (T) algorithm

  • Type: double

  • Default: 10.0

T_CUT_TNO_WEAK_SCALE

T_CUT_TNO scaling for weak triplets in the iterative (T) algorithm

  • Type: double

  • Default: 100.0

T_CUT_TRIPLES_WEAK

Triples energy threshold for a triplet (ijk) to not be further considered

  • Type: double

  • Default: 1e-8

Expert Memory Control Options

LOW_MEMORY_OVERLAP

Use low memory PNO overlap algorithm?

WRITE_QAB_PNO

Write (Q_{ij} | a_{ij} b_{ij}) integrals to disk?

WRITE_QIA_PNO

Write (Q_{ij} | m_{ij} a_{ij}) integrals to disk?

WRITE_TRIPLES_AMPLITUDES

Write triples amplitudes to disk?

WRITE_TRIPLES_INTERMEDIATES

Write triples (W and V intermediates) to disk?

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