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RI

Dscf does not run with the keyword $rij: you must call the RI modules Ridft and Rdgrad for energy and gradient calculations. However, it does run with the keyword $rik, but it will ignore all RI settings and do a conventional non-RI Hartree-Fock or DFT calculation.

$rij

Enforces an RI-J calculation if module ridft is used, can be used for Hartree-Fock as well as for DFT calculations with pure or hybrid functionals.
$ridft

Obsolete keyword - use $rij instead!
$rik

Enforces a RI-JK calculation if module ridft is used, can be used for Hartree-Fock as well as for DFT calculations with pure or hybrid functionals.
$ricore integer

Choose the memory core available (in megabyte) for special arrays in the RI calculation (the less memory you give the more integrals are treated directly, i.e. recomputed on the fly in every iteration)
$jbas file=auxbasis

Cross reference for the file specifying the auxiliary basis as referenced in $atoms. We strongly recommend using auxbasis sets optimized for the respective MO basis sets, e.g. use SVP (or TZVP) for the basis and the corresponding auxbasis as provided by define (default: file=auxbasis).
$ripop

Calculation of atomic charges according to the s partial wave and atomic dipole moments according to the p partial wave as resulting from the auxbasis representation of the density


next up previous contents index
Next: RI-JK Up: Keywords for Modules Dscf Previous: DFT   Contents   Index
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