Hi,
I am trying to derive RESP A1 charges. I am using Gaussian. RED
finishes normally without any errors, (RED.log is absolutely OK)
I did apply the bug fixes available from the R.E.D. web site. The
missing files are: > punch2_m1 > qout2_m1. The query is similar to
the one posted before
http://structbio.vanderbilt.edu/archives/amber-archive/2008/3962.php
The molecule for which I am trying to compute the charges is quite
big: 123 atoms. The charge is -10 and multiplicity is set to 1.
--
Regards,
Neha Gandhi,
School of Biomedical Sciences,
Curtin University of Technology,
GPO Box U1987 Perth,
Western Australia 6845
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Received on Fri Dec 05 2008 - 18:10:21 PST
