Hi,
I noticed in dat/antechamber/CONNECT.TPL
that either Mn is given atomic number 28 or that Ni is misnamed.
Fe 26 0.74
Mn 28 0.80
Cu 29 0.96
despite the location, it looks like it should really be 25
since there is another entry named Ni:
Ni 28 0.79 //empirical (+2)
However, if it's 25 then the radius is suspect.
sort -nk2 ./antechamber/CONNECT.TPL
shows one more likely problem:
AL 27 0.64 //empirical (+3)
Co 27 0.79 //empirical (+2)
there's no 13 so AL 27 should be Al 13.
scott
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Received on Sat Jan 29 2011 - 23:00:03 PST
