ERI

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

Keywords

Keyword descriptions

CUTOFF_RADIUS: real = 0.00000000E+000 [angstrom]

Usage: CUTOFF_RADIUS 10.0

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

OMEGA: real = 4.00000000E-001

Usage: OMEGA 0.25

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

OPERATOR: enum = COULOMB

Usage: OPERATOR LONGRANGE

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

Operator used in ERI calculation. [Edit on GitHub]

PERIODICITY: integer[ ] = 0 0 0

Usage: PERIODICITY 1 1 1

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