1 2echo 3start h2o_core_hole_repop 4 5memory 1000 mb 6 7geometry units au 8 O 0 0 0 9 H 0 1.430 -1.107 10 H 0 -1.430 -1.107 11end 12 13 14basis 15 O library 6-31g* 16 H library 6-31g* 17end 18 19# read in core-hole optimized vectors 20# repopulate occupancy and orthonormalize virtuals with filled 21 22dft 23 xc beckehandh 24 vectors input core-hole.movecs output repop.movecs 25 noscf 26end 27task dft 28