MP2

Performs second order Moller-Plesset perturbation theory (MP2) computations. This code can compute RHF/ROHF/UHF energies, and RHF gradient/property computations. However, given the small errors introduced, we recommend using the new density fitted MP2 codes instead, which are much more efficient.

General

CACHELEVEL

The amount of cacheing of data to perform

• Type: integer
• Default: 2

CACHETYPE

The criterion used to retain/release cached data

• Type: string
• Possible Values: LRU, LOW
• Default: LRU

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

MP2_TYPE

What algorithm to use for the MP2 computation

• Type: string
• Possible Values: DF, CONV
• Default: DF

OPDM

Do compute the one particle density matrix, for properties?

• Type: boolean
• Default: false

OPDM_RELAX

Do add relaxation terms to the one particle density matrix, for properties?

• Type: boolean
• Default: false

REFERENCE

Reference wavefunction type

• Type: string
• Possible Values: RHF, UHF, ROHF
• Default: RHF

SCS

Do perform a spin component scaled MP2 computation?

• Type: boolean
• Default: false

SCS_N

Do perform a spin component scaled (N) MP2 computation?

• Type: boolean
• Default: false

Expert

JOBTYPE

Type of job being performed

• Type: string
• Default: SP

WFN

Wavefunction type

• Type: string
• Possible Values: MP2
• Default: MP2