Tha main idea of RESP charge development and further
FF parametrization was based on application of HF/6-31g*
theory level. Thus, using DFT method or any other basis set
can lead to different than originally intended results.
The negative charges on hydrogens are possible, but it would be
better to know to which atom they are attached to.
Piotr
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Received on Mon Mar 07 2005 - 00:53:00 PST
