SDF_ADF problem...

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SDF_ADF problem...

From: Pierre Kennepohl <pierre_at_email.domain.hidden>
Date: Sun, 30 Jan 2000 17:53:18 -0800 (PST)

Hi everyone,

I was wondering if others using the SCM SDK_ADF module for visualization
of ADF1999 results using MSI Cerius^2 were having a similar problem to my
own. I haven't used the visualizer in a while so I'm not sure whether
this problem has always existed or if it's somehow recent.

Essentially, it seems that SDK_ADF is interpreting TAPE41 files
improperly... I'm guessing that it is assuming that Bohr coordinates are
being used instead of Angstroms. Using Cerius2 to look at MOs is very
difficult since the atomic and 'molecular orbital' surface coordinates
don't seem to match up - the surfaces are much smaller than they should
be.

Is there potentially a fix for this or have others find ways around the
problem? Thanks,

Pierre

---
Pierre Kennepohl               pierre_at_stanford.edu
Chemistry Department           Tel:  (650) 723-6901
Stanford University            Fax:  (650) 725-0259
---
" La liberte des uns devient la prison des autres
  Pis on s'met a chialer quand cette prison c'est la notre!"
Received on 2000-01-31 03:00:17

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