Re: CCL:Gaussian PBC input files?

[Geoff Hutchison <grh25[at]cornell.edu>]

 Of course I forgot the blank line at the end of the input file. D'oh!
 Sorry for the silly mistake.
 -Geoff
 --
 -Dr. Geoffrey Hutchison		<grh25[at]cornell.edu>
 Abruqa Group, Molelectronics	(607) 255-7568
 Cornell Chemistry			http://abruna.chem.cornell.edu/
 On Dec 8, 2004, at 5:55 PM, enb[at]rice.edu wrote:
>  Geoff:
> Put a blank line or several at the end of the file and see if that
>  works.
>  Almost everything in Gaussian is blank line terminated.  If the file
>  is just
>  coordinates to the end of the file, gaussian reads til the end of the
>  coords
>  and then tries to read another line, gets an end of file error, and
>  quits.
>  With the blank line, it reads to the end of the coordinates, reads a
>  blank line
>  which tells it coords are finished, and then precedes to either do the
>  calculation or read in other things it has been directed to do.
>  Ed Brothers.
>  Quoting Geoff Hutchison <grh25[at]cornell.edu>:
> >  I've been trying to run PBC calculations with g03 unsuccessfully. (I'm
> >  currently trying g03 C.02, but have tried older versions too.) This is
> >  running on a Linux box, and runs other Gaussian jobs just fine.
> >  Here's my test file -- it's for graphite, and was quite literally
> >  copied out of the G03 manual. (I figured I was having problems with
> >  input in *my* files first, so I decided to try theirs...)
> >  ---- graphite.com
> >  #n HF/6-31+G* SCF=Tight PBC(NKPoint=48,CellRange=20)
> >    graphite
> >  0  1
> >  C                   0.000000    0.000000    0.000000
> >  C                   0.000000    1.429118    0.000000
> >  TV                  2.475315    0.000000    0.000000
> >  TV                 -1.219952    2.133447    0.000000
> >  ----
> >  In return, I get: (lots of stuff, and carbon coordinates) ...
> >    TV                    2.47532   0.        0.
> >    TV                   -1.21995   2.13345   0.
> >    End of file in ZSymb.
> >    Error termination via Lnk1e in /usr/local/g03/l101.exe at Wed Dec  8
> >  15:22:53
> >    2004.
> > Any help or suggestions would be greatly appreciated. Thanks in
> >  advance!
> >  -Geoff
> >  --
> >  -Dr. Geoffrey Hutchison		<grh25[at]cornell.edu>
> >  Abruqa Group, Molelectronics	(607) 255-7568
> >  Cornell Chemistry			http://abruna.chem.cornell.edu/
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