The calculations where performed with GAMESS [17].

The geometry chosen for this study is the same as determined by x-ray structure [7], as our main interest is in the solid state properties. For the RHF calculations an 6-31G* basis set was used (358 basis functions, 692 primitives). The results are summarised in table 8.

The wavefunction table of the calculation was used as input for Bader's AIMPAC package.

All calculations were performed under Linux 2.0.32 on a Pentium 90 PC with 96 MB of RAM and about 3 GB free disk space. A typical RHF calculation of this size took about 25-30 h wall clock time. An integration over an atomic basin took about 1 week.

1998-06-18