17.1.6 Options for local density-fitting calculations

Please refer section 11 for more options regarding density fitting. The following options affect local density fitting, as described in H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003), and R. Polly, H.-J. Werner, F. R. Manby, and Peter J. Knowles, Mol. Phys. 102, 2311 (2004)). Note that local fitting affects the accuracy.

LOCFIT=locfit

If nonzero, use local fitting for exchange. If $> 1$, also use local fitting for Coulomb (not recommended).

RDOM=locfit

Radius for fitting domain selection in local fitting (default 5 bohr).

RDOMC=locfit

Radius for fitting domain selection for core orbitas in local fitting (default RDOM).

DOMSEL=domesel

Criterion for selecting orbital domains in local fitting (default 0.1).