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Huckel routine seems to freeze

Luca Maidich
luca.maidich@gmail.com


Good day to everyone,
in the last few days I've experienced a problem in using FF: it seems that the huckel routine just stops and nothing more happens, i.e. no error messages, no job terminated abnormally alert, nothing. It has to be noted that using EXETYP=CHECK everything goes well.
I'm attaching the input and output file to let you see how thigs go on and here below there's a copy of the last lien of the output file

---Snip start---
         -------------
         GUESS OPTIONS
         -------------
         GUESS =HUCKEL            NORB  =       0          NORDER=       0
         MIX   =       F          PRTMO =       F          SYMDEN=       F
         TOLZ  = 0.0E+00          TOLE  = 0.0E+00

INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
HUCKEL GUESS REQUIRES    256815 WORDS.
---Snip end---

What is strange to me is that other inputs, which are practically the same except for the geometry coordinates in $DATA group, run flawlessly.

Another thing. On the same machine (that can be read on the attached files) I've installed Ubuntu and the problem is still here. It seems that AOINTS file/s are not being updated as the huckel guessing goes on.

Thanks in advance for any help/suggestion
Kind Regards
Luca Maidich

This message contains the 27 kb attachment
[ Huckel_freezes.zip ] Input and output files of Huckel freezing.


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