Hi everybody:
I used antechamber recently to calculate AM1-BCC charges of a
chemical compound. After comparing the charge for each atom in two files:
ANTECHAMBER_AM1BCC.AC and ANTECHAMBER_AM1BCC_PRE.AC (I assume the charges in
the first file are AM1-BCC charges and the charges in the second file are
AM1 mulliken charges), I found that for some atoms they(the charges) are
different and for other atoms they are identical. My question is "Is BCC
here supposed to correct the AM1 charges for all atoms in a molecule or just
some atoms?" or my previous assumption is incorrect? Thanks a lot!
Shun Zhu
University of Iowa
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Received on Sun Jan 20 2008 - 06:07:29 PST
