Firefly and PC GAMESS-related discussion club

 
Learn how to ask questions correctly  
 
 

 

Jonas Baltrusaitis
jonas-baltrusaitis@uiowa.edu

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

>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.

>regards,
>Alex Granovsky
>
>
>
>On Sat Sep 24 '11 7:13pm, Jonas Baltrusaitis wrote
>--------------------------------------------------
>>I am getting this annoying moread error
>>PREMATURE END OF ORBITAL INPUT ENCOUNTERED
>>            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?

>>thanks

>>Jonas