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Next: 4. Conclusion Up: 3. Topological analysis of the electron Previous: 3.4 Atomic charges

3.5 Computational details

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.


 
 
Table 8: Results of the RHF calculation
final energy -1151.4256118559
total potential energy -2307.2144953598
total kinetic energy 1155.7888835039
virial ratio (V/T) 1.9962248541
dipole moment $\mu$ 7.302916 D

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.


next up previous
Next: 4. Conclusion Up: 3. Topological analysis of the electron Previous: 3.4 Atomic charges
Bjoern Pedersen
1998-06-18