Alex Granovsky
gran@classic.chem.msu.su
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