Bob,
I figured out how to pass the set of partial charges to a model, but
this called my attention to another point. When Jmol reads the partial
charges from a .spartan file, it looks like it picks up the Mulliken
charges. The ESP charges are in the .spartan file. I want to use the ESP
charges for a MEP. Hand transferring them via the aforementioned Jmol
Script, which I now realize is:
var x =
Array("0.2088693","0.1516952","-0.4476991","0.2308261","0.4410353","0.1287279","-0.4561311","0.2330695","-0.1911127","0.1669000","0.1666288","0.2183779","0.1488129");{*}.partialCharge=x
is not that much of a problem. But if there's an easy way to tell Jmol
to get the ESP numbers directly, let me know.
Thanks
Otis
--
Otis Rothenberger
chemagic.com
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