Subject: ESP atomic charges from ADF?

From: Jirka Kozelka <[email-masked]>
Date: Tue, 13 Jan 1998 08:38:23 -0800

Dear CCL colleagues,

I would like to use the electron density from an
ADF calculation as input for a calculation of 
electrostatic potentials and for the determination
of atomic charges by fitting the ESP from the
monopoles to the ADF potential. Does anyone have
an interface connecting ADF with a corresponding
routine (e.g., the Merz-Kollman routine such as
implemented in Gaussian94), or, do you have a hint
where I could find it?

Answers will be summarized and communicated.

Thank you in advance.

Jirka Kozelka

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