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I tried using the following way to calculate the DION provided by the POTCAR file but get different result. Can any one tell me exactly how it should be calculated?
My way:
DION(CH1,VH2)=SUM(P%WAE(:,CH1)*P%WAE(:,CH2)*P%R%SI*
(V_coulomb(Z_nuclear+P%RHOAE)-P%POTAE))
-SUM(P%WPS(:,CH1)*P%WPS(:,CH2)*P%R%SI*
(P%POTPSC-P%POTAE))
+SUM((d(P%WAE(:,CH1))/dr*d(P%WAE(:,CH2))/dr+
P%WAE(:,CH1)*P%WAE(:,CH2)*L(L+1)
/P%R%R^2)*P%R%SI)*HSQDTM
-SUM((d(P%WPS(:,CH1))/dr*d(P%WPS(:,CH2))/dr+
P%WPS(:,CH1)*P%WPS(:,CH2)*L(L+1)
/P%R%R^2)*P%R%SI)*HSQDTM
Thanks for your help.

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