Re: [cclib-devel] broken gaussian file

[Noel O'B. <bao...@gm...>]

On 07/05/07, Adam Tenderholt <a-t...@st...> wrote:
> One of my labmates has a Gaussian 98 frequency calculation that cclib
> chokes on. The issue is the assert nbasis == self.nbasis found on
> line 532 of the gaussian parser. For some reason, it says it uses 290
> basis functions at one point and then says there are 292 basis
> functions. It has the following route section:
>
> #P UBP86/LanL2DZ 5D 7F SCF(MaxCycle=500,conver=8) Pop=(NPA) Freq IOP
> (7/33=1) guess=read geom=check
>
> Have we seen this before? I have no idea what's going on and the 7/33
> IOP doesn't exist in the Gaussian 03 Documentation.

It would be useful to have the actual input file, although I suspect
that that is not going to help much. Also the original input file for
the geometry optimisation, e.g. did the geo-opt use exactly the same
settings for basis set (there is a "guess=read" so it's possible that
this might have an effect)?

The quick fix for your friend is to remove the second NBasis line from
the log file (note: I haven't tested this).

The G98 docs are available on the web, but don't contain 7/33.
However, some googling shows that it is simply related to the output
of the force constant matrix.

Actually, I now notice that the error occurs in the "Dens" section,
probably due to "DoDens=T"@3432, and there's a "ToCart=T". The
following matrix is 292x290 and is referred to as a transformation
matrix. So it sounds like there's a transformation from something to
Cartesian, which causes the basis set number to increase from 290 to
292. This may be du to NBO or due to the fact that 5D and 7F were used
up till that point, and they cannot be applied to the density (??).

What to do about this problem I'm not sure...if your colleague had
used iop(3/33=1,3/36=-1) and pop=full which figure would have been
used for the matrices? 290 or 292. I think we need to reproduce this
for dvb, and see what the consequences are for the data that we
extract.

> Adam
>
>
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