OMP2

Performs quadratically convergence orbital-optimized MP2 computations.

General

CACHELEVEL

• Type: integer
• Default: 2

CC_MAXITER

• Type: integer
• Default: 50

CUTOFF

• Type: integer
• Default: 14

DIIS_MAX_VECS

Number of vectors used in DIIS

• Type: integer
• Default: 4

DO_SCS

Do ?

• Type: boolean
• Default: false

DO_SOS

Do ?

• Type: boolean
• Default: false

E_CONVERGENCE

• Type: conv double
• Default: 1e-8

HESS_TYPE

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

LEVEL_SHIFT

• Type: double
• Default: 0.02

MAX_MOGRAD_CONVERGENCE

• Type: conv double
• Default: 1e-4

MO_MAXITER

• Type: integer
• Default: 50

MO_READ

Do read coefficient matrices from psi files?

• Type: boolean
• Default: false

MO_STEP_MAX

• Type: double
• Default: 0.5

MO_WRITE

Do write coefficient matrices to psi files?

• Type: boolean
• Default: false

MP2_OS_SCALE

• Type: double
• Default: 6.0/5.0

MP2_SS_SCALE

• Type: double
• Default: 1.0/3.0

NAT_ORBS

Do ?

• Type: boolean
• Default: false

OMP2_ORBS_PRINT

Do ?

• Type: boolean
• Default: false

OPT_METHOD

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

ORTH_TYPE

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

RMS_MOGRAD_CONVERGENCE

• Type: conv double
• Default: 1e-5

R_CONVERGENCE

• Type: conv double
• Default: 1e-5

SOS_SCALE

• Type: double
• Default: 1.3

SOS_SCALE2

• Type: double
• Default: 1.2