MP2

Parameters influencing MP2 (non-RI). [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• BIG_SEND

• METHOD

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &MP2 .TRUE.

Description: Activates MP2 calculations.

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BIG_SEND

Type: logical
Default: T
Lone keyword: T
Usage: BIG_SEND

Description: Influencing the direct canonical MP2 method: Send big messages between processes (useful for >48 processors).

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METHOD

Type: enum
Default: DIRECT_CANONICAL
Usage: METHOD MP2_GPW

Description: Selects the implementation used to compute the canonical MP2 energy.

Valid values:

• NONE Skip MP2 calculation.

• DIRECT_CANONICAL Use the direct canonical MP2 approach.

• MP2_GPW Use the GPW approach to MP2 integrals.

References: DelBen2012, DelBen2013

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