ERI

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

Keywords

• CUTOFF_RADIUS

• EPS_INTEGRAL

• METHOD

• OMEGA

• OPERATOR

• PERIODICITY

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. [Edit on GitHub]

EPS_INTEGRAL

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

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

METHOD

Type: enum
Default: FULL_GPW
Usage: METHOD FULL_GPW

Description: Method used in ERI calculation. [Edit on GitHub]

Valid values:

• FULL_GPW Use the GPW approach with MOs

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

OMEGA

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

Description: Range-separation parameter for ERI operator. [Edit on GitHub]

OPERATOR

Type: enum
Default: COULOMB
Usage: OPERATOR LONGRANGE

Description: Operator used in ERI calculation. [Edit on GitHub]

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

PERIODICITY

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

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