charge transfer

[Paula <pauhar@chem.gla.ac.uk>]

Hello,
 I need to find out about bonding between atoms. When l run Ldos card, the 
output files show the charge transfer value changes significantly in value 
as well as from positive to negative when l alter the number of atoms in 
the calculation, is this expected or does this indicate an error in my 
input file? Am l correct in thinking that this should indicate the 
ionicity/covalency of the bonding, e.g. zero charge transfer indicates 
ionic bonding?

Thanks in advance for your help,
Paula


Paula Harkins
  Room A3-31C - Materials Chemistry Group
  Department of Chemistry
  University of Glasgow
  Glasgow
  G12 8QQ
  Scotland, UK
  0141 330 4941