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OMP2

Performs orbital-optimized MP2 computations.

General

CACHELEVEL

Cacheing level for libdpd governing the storage of amplitudes, integrals, and intermediates in the CC procedure. A value of 0 retains no quantities in cache, while a level of 6 attempts to store all quantities in cache. For particularly large calculations, a value of 0 may help with certain types of memory problems. The default is 2, which means that all four-index quantites with up to two virtual-orbital indices (e.g., \langle ij | ab \rangle> integrals) may be held in the cache.

  • Type: integer
  • Default: 2

CC_MAXITER

Maximum number of iterations to determine the amplitudes

  • Type: integer
  • Default: 50

CUTOFF

Cutoff value for numerical procedures

  • Type: integer
  • Default: 14

DIIS_MAX_VECS

Number of vectors used in DIIS

  • Type: integer
  • Default: 4

DO_LEVEL_SHIFT

Do apply level shifting?

DO_SCS

Do perform spin-component-scaled OMP2 (SCS-OMP2)? In all computation, SCS-OMP2 energy is computed automatically. However, in order to perform geometry optimizations and frequency computations with SCS-OMP2, one needs to set ‘DO_SCS’ to true

DO_SOS

Do perform spin-opposite-scaled OMP2 (SOS-OMP2)? In all computation, SOS-OMP2 energy is computed automatically. However, in order to perform geometry optimizations and frequency computations with SOS-OMP2, one needs to set ‘DO_SOS’ to true

E_CONVERGENCE

Convergence criterion for energy.

HESS_TYPE

Type Hessian matrix will be used in orbital optimization procedure

  • Type: string
  • Possible Values: NONE
  • Default: NONE

LEVEL_SHIFT

Level shift to aid convergence

  • Type: double
  • Default: 0.02

LINEQ_SOLVER

The solver will be used for simultaneous linear equations.

  • Type: string
  • Possible Values: CDGESV, FLIN, POPLE
  • Default: CDGESV

MAX_MOGRAD_CONVERGENCE

Convergence criterion for maximum orbital gradient

MO_MAXITER

Maximum number of iterations to determine the orbitals

  • Type: integer
  • Default: 50

MO_READ

Do read coefficient matrices from external files of a previous OMP2 or OMP3 computation?

MO_STEP_MAX

Maximum step size in orbital-optimization procedure

  • Type: double
  • Default: 0.5

MO_WRITE

Do write coefficient matrices to external files for direct reading MOs in a subsequent job?

MP2_OS_SCALE

MP2 opposite-spin scaling value

  • Type: double
  • Default: 6.0/5.0

MP2_SS_SCALE

MP2 same-spin scaling value

  • Type: double
  • Default: 1.0/3.0

NAT_ORBS

Do compute natural orbitals?

OMP2_ORBS_PRINT

Do print OMP2 orbital energies?

OPT_METHOD

The optimization algorithm

  • Type: string
  • Possible Values: MSD, DIIS
  • Default: MSD

ORTH_TYPE

The algorithm for orthogonalization of MOs

  • Type: string
  • Possible Values: GS, MGS
  • Default: MGS

RMS_MOGRAD_CONVERGENCE

Convergence criterion for RMS orbital gradient.

R_CONVERGENCE

Convergence criterion for amplitudes (residuals).

SCS_TYPE

Type of the SCS method

  • Type: string
  • Possible Values: SCS, SCSN, SCSVDW, SCSMI
  • Default: SCS

SOS_SCALE

Spin-opposite scaling (SOS) value for SCF orbitals

  • Type: double
  • Default: 1.3

SOS_SCALE2

Spin-opposite scaling (SOS) value for optimized-MP2 orbitals

  • Type: double
  • Default: 1.2

SOS_TYPE

Type of the SOS method

  • Type: string
  • Possible Values: SOS, SOSPI
  • Default: SOS