INTEGRAL_PACKAGE

Integral package to use for two-electron integrals. If compiled with Simint support, SIMINT computes the non-derivative Coulomb integrals and LibInt2 is used for derivative and range-separated integrals. Requesting SIMINT when Simint is not compiled in is an error.

  • Type: string

  • Possible Values: LIBINT2, SIMINT

  • Default: LIBINT2