EXCHANGE_CORRECTION

Parameters influencing exchange corrections to RPA. No gradients available. [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• BLOCK_SIZE

• USE_HFX_IMPLEMENTATION

Keyword descriptions

SECTION_PARAMETERS

Type: enum
Default: NONE
Usage: &EXCHANGE_CORRECTION AXK

Description: Choose the kind of exchange correction.

Valid values:

• NONE Apply no exchange correction.

• AXK Apply Approximate eXchange Kernel (AXK) correction.

• SOSEX Apply Second Order Screened eXchange (SOSEX) correction.

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BLOCK_SIZE

Type: integer
Default: 1
Usage: BLOCK_SIZE 1

Description: Choose the block size of the contraction step. Larger block sizes improve performance but require more memory (quadratically!, number of stored elements: \(o^2\cdot N_B^2\)). Nonpositive numbers turn off blocking.

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USE_HFX_IMPLEMENTATION

Type: logical
Default: F
Lone keyword: T
Usage: USE_HFX_IMPLEMENTATION T

Description: Use a HF-based implementation with RI_RPA%HF section. Recommended for large systems.

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