[AMBER] espgen and G09

From: Hannes Loeffler <Hannes.Loeffler.stfc.ac.uk>
Date: Thu, 11 Jul 2013 15:28:32 +0100


judging from a posting from February this year it appears that there are
still these bugs in espgen (AmberTools13) which prevents it from
properly reading the Gaussian09 log file.

But that wouldn't be much of an issue. What I have noticed is that g09
in rev B.01 does not seem to write out the Fit centers in the
"Electrostatic Properties (Atomic Units)" section of the log file. Only
the Atom centers are there. Does anybody know how I can get those?

The relevant route section is
#Pop=MK iop(6/33=2,6/41=8,6/42=10,6/50=1)

[Iop(6/50=1) appears to have no effect in this revision. The release
notes seem to indicate that this has been fixed in a later revision.]

Thank you,
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Received on Thu Jul 11 2013 - 07:30:02 PDT
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