RI_SOS_MP2

References: DelBen2013

Parameters influencing the RI-SOS-MP2-Laplace method [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• NUM_INTEG_GROUPS

• QUADRATURE_POINTS

Keyword descriptions

SECTION_PARAMETERS

Type: logical
Default: F
Lone keyword: T
Usage: &RI_SOS_MP2 .TRUE.

Description: Putting the &RI_SOS_MP2 section activates RI-SOS-MP2 calculation.

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NUM_INTEG_GROUPS

Type: integer
Default: -1
Usage: NUM_INTEG_GROUPS 2

Description: Number of groups for the integration in the Laplace method. Each groups processes the same amount of quadrature points. It must be a divisor of the number of quadrature points and NUM_INTEG_GROUPS*GROUP_SIZE must be a divisor of the total number of processes. The default (-1) is automatic.

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QUADRATURE_POINTS

Type: integer
Default: 5
Aliases: LAPLACE_NUM_QUAD_POINTS
Usage: QUADRATURE_POINTS 6

Description: Number of quadrature points for the numerical integration in the RI-SOS-MP2-Laplace method.

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