| 10:52:18 AM PDT - Mon, May 18th 2015 |
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If you would like a system with 33 electrons and a total nuclear charge of +34 while having a total charge of +1.5, you would have to add an external point charge (see http://nwchemgit.github.io/index.php/Release65:Bq)
For example:
geometry
C 8.59886355 17.68912997 15.23024421
O 7.79422064 18.43388815 14.85345853
O 9.40505759 16.94410501 15.60704709
Mg 7.88418289 20.67609980 14.51097681
end
basis print
C library 6-31+G*
O library 6-31+G*
Mg library 6-31+G*
end
charge 1.0
bq
0.0000 0.0000 0.0000 0.5
end
scf
uhf
doublet
vectors input hcore
end
task scf
The charge directive only considers the nuclear charge, hence the charge of +1 in order to get 33 electrons and then the Bq charge of +0.5 so that the total charge of the system should be +1.5.
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