pdos and wavefunction cube files are not consistent?
Alex Vozny
ovo... at gmail.com
Thu Apr 6 15:50:47 UTC 2017
I'm having the above issue in one of my calculations:
I have two nearly non-interacting molecules
When I look at the HOMO of the whole system, the PDOS shows that it is
fully (say 99%) localized on one molecule
when I look at the HOMO cube file, it is almost 50/50 delocalized on both.
Initially I though I was doing something wrong but now I've heard it
reconfirmed by other people.
How do I proceed to bring this to developers' attention and investigation
of the origin of the problem?
Alex
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