Bond Order

Michal Ben-Nun mbennun at spawn.scs.uiuc.edu
Thu Dec 21 17:50:04 GMT 2000


Hello,

Is there a key word for "bond order" in MOLPRO? or does one
need to write a script that will read the density matrix,
overlap matrix and an array that tells which orbitals belong
to which atom?

Thanks,
-- 
Michal


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