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Next: 15.1.4 Parameters for fitting Up: 15.1 Options for density Previous: 15.1.2 Screening thresholds   Contents   Index   PDF

15.1.3 Parameters to enable local fitting

Local fitting as described in H.-J. Werner, F. R. Manby, and P. J. Knowles, J. Chem. Phys. 118, 8149 (2003), Polly, H.-J. Werner, F. R. Manby, and Peter J. Knowles, Mol. Phys. 102, 2311 (2004), and M. Schütz, H.-J. Werner, R. Lindh and F. R. Manby, J. Chem. Phys. 121, 737 (2004). can be activated by setting LOCFIT=1. By default, local fitting is disabled, because under certain circumstances it can lead to unacceptable errors. For instance, local fitting must not be used in counter-poise calculations, since the lack of fitting functions at the dummy atoms can lead to wrong results.

Local fitting can be restricted to certain programs, using the following options:

LOCFIT
If positive, use local fitting in all programs in which it is available (default 0).
LOCFIT_SCF
If positive, use local fitting in SCF (default LOCFIT)
LOCFIT_MP2
If positive, use local fitting in DF-LMP2; 1: use orbital domains; 2: use pair domains (default LOCFIT)
LOCFIT_F12
If positive, use local fitting in DF-LMP2-F12 (default LOCFIT)
LOCFIT_CCSD
If positive, use local fitting in DF-LCCSD (default LOCFIT)
LOCFIT_2EXT
If positive, use local fitting in LCCSD 2ext transformation (default LOCFIT_CCSD)
LOCFIT_3EXT
If positive, use local fitting in LCCSD 3ext transformation (default LOCFIT_CCSD)
LOCFIT_4EXT
If positive, use local fitting in LCCSD 4ext transformation (default LOCFIT_CCSD)
LOCFIT_CPHF
If positive, use local fitting in CPHF (default LOCFIT)
LOCFIT_SCFGRD
If positive, use local fitting in gradient calculations (default LOCFIT)
LOCORB
If positive, use localized orbitals in DF-HF (default 1)
LOCTRA
If positive, use local screening in first half transformation (default LOCFIT).
DSCREEN
If positive, enable density screening in LMP2 (default 0)
KSCREEN
If positive, enable fit-basis Schwarz screening in LMP2 (default depends on LOCTRA).



Next: 15.1.4 Parameters for fitting Up: 15.1 Options for density Previous: 15.1.2 Screening thresholds   Contents   Index   PDF

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