ERI

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

Keywords

Keyword descriptions

CUTOFF_RADIUS

Type: real
Default: 0.00000000E+000 [angstrom]
Usage: CUTOFF_RADIUS 10.0

Description: Cutoff radius (in Angstroms) for the truncated 1/r and longrange potentials. Only valid when doing truncated calculations.

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EPS_INTEGRAL

Type: real
Default: 1.00000000E-012
Usage: EPS_INTEGRAL 1.0E-10

Description: Accuracy of ERIs that will be stored.

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METHOD

Type: enum
Default: FULL_GPW
Usage: METHOD FULL_GPW

Description: Method used in ERI calculation.

Valid values:

  • FULL_GPW Use the GPW approach with MOs

  • GPW_HALF_TRANSFORM Use the GPW approach for half-transformed MO ERIs

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OMEGA

Type: real
Default: 4.00000000E-001
Usage: OMEGA 0.25

Description: Range-separation parameter for ERI operator.

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OPERATOR

Type: enum
Default: COULOMB
Usage: OPERATOR LONGRANGE

Description: Operator used in ERI calculation.

Valid values:

  • COULOMB Coulomb operator: 1/r

  • YUKAWA Yukawa operator: exp(-omega*R)/R

  • LONGRANGE Longrange operator: erf(omega*R)/R

  • SHORTRANGE Shortrange operator: erfc(omega*R)/R

  • GAUSSIAN Gaussian operator: exp(-omega*R2)/R

  • TRUNCATED Truncated Coulomb operator: if (R < R_c) 1/R else 0)

  • LR_TRUNC Truncated longrange operator: if (R < R_c) erf(omega*R)/R else 0

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PERIODICITY

Type: integer[ ]
Default: 0 0 0
Usage: PERIODICITY 1 1 1

Description: Periodicity used for operators in ERI calclulation.

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