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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James W. Caldwell (voice) 415-476-8603
Department of Pharmaceutical Chemistry (fax) 415-502-1411
Mail Stop 0446 (email) caldwell_at_heimdal.ucsf.edu
513 Parnassus Avenue
University of California
San Francisco, CA 94143-0446
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Received on Tue Jun 26 2001 - 14:55:07 PDT
