Hi John,
Ad 2. I think the following input will do what you want:
start h2o
title "Water in 6-31g basis set"
geometry units au
O 0.00000000 0.00000000 0.00000000
Bq_H 0.00000000 1.43042809 -1.10715266 charge 0.1
H 0.00000000 -1.43042809 -1.10715266
end
charge 0.1
basis
Bq_H library H 6-31g
H library 6-31g
O library 6-31g
end
scf
doublet
end
task scf
The program assumes that the number of electrons is integer. Therefore if I introduce a fractional nuclear charge I will also need a fractional charge overall. The basis set directives allow you to specify a particular basis set for a label in your geometry. For example "H library O 6-31g" puts the Oxygen 6-31g basis set on Hydrogen atoms (normally not a particularly useful thing to do, but you can). Finally, your idea with the label Z does not work. NWChem recognizes three kinds of centers: Atoms, Bq, or X. The label Z corresponds to none of those and so the program will crash.
I hope this helps.
Huub
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