Hi all,
I started using the NWChem last weekend.
I have some doubts about that rode an input for the Au (segui o exemplo de h2o.nw)
start Au01
title "Au01 atom - classical"
geometry units angstroms
symmetry d2h
Au 0.00000000 0.00000000 0.00000000
end
basis spherical
Au library lanl8dz
end
scf
NOPEN 1
end
task scf
and error:
------------------------------------------------------------------------
atomscf:atomd: error in atom scf 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
17: task scf
------------------------------------------------------------------------
------------------------------------------------------------------------
This error has not yet been assigned to a category
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
|