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GU: Charges using PDC.
Dear netters,
I used the calculation of charges derived by eletrostatic potential
in $PDC block, and I have two questions:
1. What is the best method (if any) to calculate charges, using PTSEL =
GEODESIC, CONNOLY or CHELPG? In each method, do the use of constraints
make differences? My calculations indicate that CONNOLY produces some
large charges, and CHELPG produces more "aceptable" ones.
2. I need references for PTSEL = CONNOLY and CHELPG.
Thank you very much for all responders,
Sergio Emanuel Galembeck
Assistant Professor in Theoretical Chemistry
Department of Chemistry
Ribeirao Preto Campus
Universidade de Sao Paulo.