UT theoretical chemistry code forum

OK! So the statement "the particles are the valence charge minus these values" then means "the partial charges on the atoms are the valence charges minus the corresponding values in the CHARGE column in ACF.dat", right? However, I still do not understand why you used 2 and 6 for the valence charges ...

To graeme: you posted above (Mar 31, 2011) "..this statement about requiring convergence of the core charge is no longer necessary". Yet on Sep 29, 2011 you posted "Choose values [of NG(X,Y,Z)F] which are (for example) twice as large as those reported in the OUTCAR from a standard calculation." Are ...

Hi, first of all thanks for sharing the Bader program. I'm a super-newbie to this program and must admit I am very much confused on how to interpret the results in ACF.dat. I'm having trouble understanding the statement above "The charges are 0.1776 and 7.8151; the particles are the valence charge ...