AMBER Archive (2001)

Subject: Resp input confusion.

From: jim caldwell (caldwell_at_heimdal.compchem.ucsf.edu)
Date: Tue Jun 26 2001 - 16:55:07 CDT

It appears that things are slightly garbled as far as the
documentation/settings for RESP(5 and 6). The IUNITS switch does
NOT work, all input (Unit 10/esp.dat) of the coordinates
must be in bohrs.

The demos are correct.

This is done correctly by:
Gaussian9x using the script avaialable from the web page,
Jaguar correctly outputs the esp.dat file in bohrs directly.

We do not use Gamess and I don't know if getting esp data
is possible.

jim

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