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LMP2

Performs local MP2 computations for RHF reference functions.

General

DF_BASIS_MP2

Auxiliary basis set for MP2 density fitting calculations

  • Type: string
  • Possible Values: basis string
  • Default: No Default

DF_LMP2

Do use density fitting? Turned on with specification of fitting basis.

DIIS

Do use DIIS extrapolation to accelerate convergence?

DIIS_MAX_VECS

Maximum number of error vectors stored for DIIS extrapolation

  • Type: integer
  • Default: 5

DIIS_START_ITER

Iteration at which to start DIIS extrapolation

  • Type: integer
  • Default: 3

DISTANT_PAIR_CUTOFF

Distant pair cutoff

  • Type: double
  • Default: 8.0

DOMAIN_PRINT_EXIT

Do exit after printing the domains?

E_CONVERGENCE

Convergence criterion for energy (change).

FOCK_TOLERANCE

Minimum absolute value below which parts of the Fock matrix are skipped.

INTS_TOLERANCE

Minimum absolute value below which integrals are neglected.

LOCAL_CUTOFF

Localization cutoff

  • Type: double
  • Default: 0.02

MAXITER

Maximum number of iterations

  • Type: integer
  • Default: 50

MEMORY

The amount of memory available (in Mb)

  • Type: integer
  • Default: 2000

MP2_OS_SCALE

The scale factor used for opposite-spin pairs in SCS computations

  • Type: double
  • Default: 6.0/5.0

MP2_SS_SCALE

The scale factor used for same-spin pairs in SCS computations

  • Type: double
  • Default: 1.0/3.0

NEGLECT_DISTANT_PAIR

Do neglect distant pairs?

REFERENCE

Reference wavefunction type

  • Type: string
  • Possible Values: RHF
  • Default: RHF

R_CONVERGENCE

Convergence criterion for T2 amplitudes (RMS change).

SCREEN_INTS

Do screen integrals?

SCS

Do spin-component-scaled MP2 (SCS-MP2)?

SCS_N

Do SCS-MP2 with parameters optimized for nucleic acids?

Expert

WFN

Wavefunction type

  • Type: string
  • Default: LMP2