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Re^2: moread error

Jonas Baltrusaitis

thank you

On Sat Sep 24 '11 9:35pm, Alex Granovsky wrote

>Look into your input file. You'll find two $vec groups,
>one with natural orbitals and second with all orbitals.
>As Firefly always tries to read in orbitals from the first
>$vec group found in the input file, it gets confused by the
>group containing NOs.

>Alex Granovsky
>On Sat Sep 24 '11 7:13pm, Jonas Baltrusaitis wrote
>>I am getting this annoying moread error
>>            LOOKING FOR ORBITAL 155 ELEMENT   1
>>It's bizarre since I simply took msscf PUNCH and plugged calculation setup part above VEC so everything should be there. Yet, it aborts, could anybody explain why?



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