CADPAC command LATTICE?
Hello Netters,
I have started to use CADPAC (vers 5.2) only recently. I want to
simulate an ionic latice using the LATTICE command, but is does not
seem to work properly. Well, I am sure, it's just one of those
little mistakes of a beginner, but I just don't find it. For example,
if I calculate a hydrogen atom + 2 positiv pointcharges, I do NOT
gat ANY deformation of the charge! What did I do wrong? Here is the input:
**********
MULTIPLICITY 2
BASIS DZP
ATOMS
H 1 0. 0. 0.
END
LATTICE
0. 0. +1. +1
0. 0. -1. +1
END
UHF
START
PROPERTY
START
FINISH
**********
on output:
Mulliken Spin Densities
Basis Function Populations
1 H s 0.35615
2 H s 0.64385
3 H x 0.00000 it is identical to the poulation
4 H y 0.00000 WITHOUT the extra charces!
5 H z 0.00000
**********
Has anyone got an idea, what's happening?
L. Ackermann
PS: once again my question from a week ago: is the CADPAC manual somewhere
on the internet?
<^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^>
< Dr. Lutz Ackermann >
< Davy-Faraday Research Laboratory >
< The Royal Institution of Great Britain >
< 21 Albemarle Street >
< London W1X 4BS >
< UK >
< >
< e-mail: lutz &$at$& ricx.ri.ac.uk >
vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv