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Re: Huckel routine seems to freeze

Alex Granovsky
gran@classic.chem.msu.su


Hi Luca,

do not use kdiag=-1 or kdiag=-2.

See http://classic.chem.msu.su/gran/gamess/fastdiag.html

for more details.

Hope this helps.

Regards,
Alex Granovsky


On Thu Jun 2 '11 11:27am, Luca Maidich wrote
--------------------------------------------
>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


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