Error in input file:


Clicked A Few Times
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

Forum Vet
You need to specify the ecp, see post http://nwchemgit.github.io/Special_AWCforum/st/id806/Error_in_input_file%3A.html


Forum >> NWChem's corner >> General Topics