Hi,
I run Gaussian on a small molecule with the iop(6/33=2) keyword,
and then I run antechamber to get the RESP charges:
antechamber -i gauss.out -fo ac -fi gout -c resp -nc 2 -o anteresp.out
This did not work because it did not know what kind of atom Pt was. So I
edited
ANTECHAMBER_RESP.AC and run each step separately (espgen, respgen, resp,
bcctype,
bcc).
My question is:
How can I know if the charges that I am getting make sense? They are
very different
from the Mulliken charges, and I am getting a negative charge for Pt,
while I expected a positive charge. Thanks! Marcela
Received on Thu May 23 2002 - 13:25:43 PDT
