Example: Static magnetizability: H2O¶
Basic example for a magnetizability calculation.
One should set iterations=0 for STATIC magnetizability. If one does not use SYMMETRY NOSYM, one should set use ALLPOINTS for correct results in AORESPONSE. If a line starts with :: it will be skipped during the reading of the input.
$ADFBIN/adf <<eor title H2O magnetizability test basis type DZP core None end units length bohr angle degree end atoms zmatrix O 0 0 0 0. 0. 0. H 1 0 0 1.808846 0. 0. H 1 2 0 1.808846 104.52 0. end linearscaling 99 tails xc lda gga revPBE end Comment New optiond fro AOResponse below End :: symmetry nosym allpoints :: needed for correct results in AOResponse AOResponse ALDA magneticpert :: needed for magnetizability scf iterations 0 converge 1e-3 :: set iterations=0 for STATIC magnetizability End end input eor