Indeed the error occurs in hnd_giaox_zora. The problem is that the code checks whether a tag for a center in the geometry corresponds to an element. However, it is valid for a center to be a Bq center (which is not an atom), but the code did not check whether the center is possibly a Bq center and chose to fail instead. Essentially the test in question in hnd_giaox_zora.F should match the one in hnd_giaox.F, including the test for a Bq center. I.e. the code in hnd_giaox_zora.F that reads
#include "case.fh"
#include "zora.fh"
if (.not. geom_tag_to_element(tag, symbol, element, atn)) call
& errquit('hnd_giaox: geom_tag_to_element failed',0,GEOM_ERR)
should read
#include "case.fh"
#include "inp.fh"
#include "zora.fh"
if (.not. geom_tag_to_element(tag, symbol, element, atn)) then
if (.not. inp_compare(0,tag(1:2),'bq')) call ! check for bq as a fall back
& errquit('hnd_giaox_zora: geom_tag_to_element failed',
& 0,GEOM_ERR)
Please let me know if you need help implementing that fix.
Best wishes, Huub
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