CIS frequencies runs crash with "failed to read isroots"


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This completes without errors:

START bf
TITLE "CIS/6-31G* BF optimization frequencies"

GEOMETRY
symmetry group c1
 B 0.0 0.0 0.0
 F 0.0 0.0 1.2
END

BASIS
 * library 6-31G*
END

DFT
 XC HFExch
END

TDDFT
 CIS
 NROOTS 3
 NOTRIPLET
 TARGET 1
 CIVECS
 GRAD
  ROOT 1
 END
END

TASK TDDFT OPTIMIZE
TASK TDDFT FREQUENCIES


I cribbed from QA/tests/bf_cis, which actually seems to be basically the calculation you are trying here but with a somewhat updated input deck. It is properly documented in the NWChem 6.5 online docs: http://nwchemgit.github.io/index.php/Release65:Excited-State_Calculations#GRAD_--_analytical...

The default documentation seems to still be for an older version, so you wouldn't see what is needed: http://nwchemgit.github.io/index.php/Excited-State_Calculations (no mention of grad or civecs).