英語翻譯
For r< rc,one may alter the all-electron wave function as one wishes,
within certain limitations,and retain the chemical accuracy of the problem.
For computational simplicity,we take the wave function in this region to be
smooth and nodeless.Another very important criterion is mandated.Namely,
the integral of the pseudocharge density,i.e.,square of the wave function
|φp(r)|2,within the core should be equal to the integral of the all-electron
charge density.Without this condition,the pseudo-wave function can differ by
a scaling factor from the all-electron wave function,that is,φp(r)=C×ψAE(r)
for r >rc where the constant,C,may differ from unity.Since we expect the
chemical bonding of an atom to be highly dependent on the tails of the valence
wave functions,it is imperative that the normalized pseudo wave function be
identical to the all-electron wave functions.The criterion by which one insures
C = 1 is called norm conserving [2].