ERI_GPW

Parameters for the GPW approach to electron repulsion integrals. [Edit on GitHub]

Keywords

Keyword descriptions

CUTOFF: real = 3.00000000E+002

Usage: CUTOFF 300

The cutoff of the finest grid level in the GPW integration. [Edit on GitHub]

EPS_GRID: real = 1.00000000E-008

Usage: EPS_GRID 1.0E-9

Determines a threshold for the GPW based integration [Edit on GitHub]

PRINT_LEVEL: enum = SILENT

Aliases: IOLEVEL

Usage: PRINT_LEVEL HIGH

Valid values:

  • SILENT Almost no output

  • LOW Little output

  • MEDIUM Quite some output

  • HIGH Lots of output

  • DEBUG Everything is written out, useful for debugging purposes only

How much output is written by the individual groups. [Edit on GitHub]

REL_CUTOFF: real = 5.00000000E+001

Aliases: RELATIVE_CUTOFF

Usage: REL_CUTOFF 50

Determines the grid at which a Gaussian is mapped. [Edit on GitHub]

STORE_WFN: logical = T

Aliases: STORE_WAVEFUNCTION

Lone keyword: T

Usage: STORE_WFN T

Strore wavefunction in real space representation for integration. [Edit on GitHub]