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
https://nwchemgit.github.io/index.php/NWChem_Documentation
But, the input bellow works fine.
start Au01
title "Au01 atom - classical"
geometry units angstroms
symmetry d2h
Au 0.00000000 0.00000000 0.00000000
end
basis spherical
Au library lanl2dz_ecp
end
ecp
Au library lanl2dz_ecp
end
scf
NOPEN 1
end
task scf
No errors
Max memory consumed for GA by this process: 74432 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 40 14
current total bytes 0 0
maximum total bytes 1126128 22509360
maximum total K-bytes 1127 22510
maximum total M-bytes 2 23
However, I can not use ECP with relativistic "all electron" mode.
Any help is welcome.
thanks
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