AMBER Archive (2009)
Subject: [AMBER] query regarding fes cluster
From: subarna thakur (thakur.subarna_at_yahoo.co.in)
Date: Wed Aug 12 2009 - 00:39:55 CDT
I am trying to calculate partial charges of a Fe4S4 cluster. The gaussian input I have taken is #T B3LYP/6-31G(d) pop=mk iop (6/33=2) esp. But a error is coming saying "GetVDW: no radius for atom 25 atomic number 26". There is no Merz-Kollman atomic radii for iron. I have gone through the archives and I have to provide the radii of the iron in the input and give the command pop= (mk read radii).
Can anybody please suggest the radii should I use for the iron atom.
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