References

1

D. Sanchez-Portal, E. Artacho, and J. M. Soler.
Projection of plane-wave calculations into atomic orbitals.
Solid State Comm., 95(10):685-690, 1995.

2

R. S. Mulliken.
Electronic population analysis on LCAO-MO molecular wave functions i.
J. Chem. Phys., 23(10):1833-1840, 1955.

3

E. R. Davidson and S. Chakravorty.
A test of the Hirshfeld definition of atomic charges and moments.
Theor. Chim. Acta, 83(5):319-330, 1992.

4

M. D. Segall, C. J. Pickard, R. Shah, and M. C. Payne.
Population analysis in plane wave electronic structure calculations.
Mol. Phys, 89(2):571-577, 1996.

5

M. D. Segall, R. Shah, C. J.Pickard, and M. C. Payne.
Population analysis of plane wave electronic structure calculations of bulk materials.
Phys. Rev. B, 54(23):16317-16320, 1996.

6

M.D. Segall.
An ab Initio Study of Biological Systems.
PhD thesis, University of Cambridge, 1997.

7

P.O. Löwdin.
On the non-orthogonality problem connected with the use of atomic wave functions in the theory of molecules and crystals.
J. Chem. Phys., 18(3):365, 1950.

8

K. R. Roby.
Quantum theory of chemical valence concepts I. definition of the charge on an atom in a molecule and of occupation numbers for electron density shared between atoms.
Mol. Phys., 27(1):81-104, 1974.

9

I. Mayer.
Charge, bond order and valence in the abinitio SCF theory.
Chem. Phys. Lett., 97:270-274, 1983.

10

I. Mayer.
Comments on the quantum-theory of valence and bonding - choosing between alternative definitions.
Chem. Phys. Lett., 110:440-444, 1984.