I was wondering if others had experienced some problems with using the new
Cerius2 interface for ADF. I'm not sure if the problem resides with the
interface module or with DENSF but here is the problem. TAPE41 files
(either orbital or electron density maps) have the wrong scaling when
visualized in Cerius2 3.8. The density maps are 'too small' with respect
to the atomic coordinates for the molecule as extracted from the TAPE21
file. The scaling problem is about a factor of 2 which makes me wonder
whether this might be a units definition problem.
Has anyone had similar problems? Is there a way around?
--- Pierre Kennepohl email: pierre_at_stanford.edu Department of Chemistry tel: 650-723-0041 Stanford University fax: 650-725-0259 --- "La liberte des uns devient la prison des autres..."Received on 1999-07-07 15:08:46
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