ERI

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

Keywords

• CUTOFF_RADIUS

• EPS_INTEGRAL

• METHOD

• OPERATOR

• OPERATOR_PARAMETER

• PERIODICITY

Keyword descriptions

CUTOFF_RADIUS: real = -1.00000000E+000

Usage: CUTOFF_RADIUS 20

Radius of operator interactions in non-periodic cases. [Edit on GitHub]

EPS_INTEGRAL: real = 1.00000000E-012

Usage: EPS_INTEGRAL 1.0E-10

Accuracy of ERIs that will be stored. [Edit on GitHub]

METHOD: enum = FULL_GPW

Usage: METHOD FULL_GPW

Valid values:

• FULL_GPW Use the GPW approach with MOs

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

Method used in ERI calculation. [Edit on GitHub]

OPERATOR: enum = <1/R>

Usage: OPERATOR <1/R>

Valid values:

• <1/R> Coulomb operator

• <EXP(-A*R)/R> Yukawa potential operator

• <ERF(A*R)/R> Error function potential operator

• <ERFC(A*R)/R> Complementary error function potential operator

• <EXP(-A*R2)/R> Gaussian potential operator

• <H(A-R)/R> Truncated Coulomb potential

Operator used in ERI calculation. [Edit on GitHub]

OPERATOR_PARAMETER: real = 5.00000000E-001

Usage: OPERATOR_PARAMETER 4.0

Range parameter for ERI operator. [Edit on GitHub]

PERIODICITY: integer = 1 1 1

Usage: PERIODICITY {1 1 1}

Periodicity used for operators in ERI calclulation. [Edit on GitHub]