** Next:** Introduction

# Population Analysis in Plane Wave Electronic Structure
Calculations

**By M. D. SEGALL, C. J. PICKARD, R. SHAH and M. C. PAYNE**

**Cavendish Laboratory (TCM), University of Cambridge, Cambridge,
CB3 0HE, UK. **

* Dedicated to Prof. A. D. Buckingham on the occasion of his 65th Birthday*

### Abstract:

*Plane wave basis sets are widely used in ** ab initio* electronic
structure calculations even though such an expansion in terms of extended
states does not provide a natural way of quantifying local atomic
properties. To overcome this deficiency we have implemented a scheme
for projection of plane wave states onto a localised basis set. This
approach is used to calculate atomic charges and bond populations,
and is illustrated by application to a selection of small molecules.
Finally, we calculate the changes in these quantities induced by
adsorption of a molecule onto a zeolite substrate.
*
Thus, using the procedure described in this paper, plane wave
calculations can yield the same information as traditional quantum
chemical methods.
*

*Mr. Matthew D. Segall *

Mon Dec 18 11:22:43 GMT 1995