Superdelocalizability calcs?
Hello Netters,
I am interested in calculating superdelocalizability indexes
from MOPAC output. (I have an application where these may
be useful in understanding a QSAR analysis). I was wondering if
anyone out there has written a unix shell script or SPL script to
do this. It appears this will be a *tedious* job otherwise. Searching
the CCL archives turned up 2 other requests for similar calc's this
past year, but no resopnses were recorded. Surely someone out there has
looked at this before. Thanks in advance for any help, and I'll
post a summary if there is interest.
Regards,
Greg
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| Gregory L. Durst Computational Chemistry |
| phone: 317/337-3413 DowElanco R&D |
| email: gdurst #*at*# dowelanco.com 9330 Zionsville Rd. Bldg 306/D2 |
| Indianapolis, IN 46268 USA |
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