Results from an EMSL Arrows Request

Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)

Arrows Movie 

#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 1741022 ########################
#
# queue_nwchem_JobId: 69fa30dd00a27359b9a15a35
# queue_nwchem_restart_count: 0
#
echo
5

B     0.00000    0.00000    0.00000
F    -0.86603   -0.86603    0.86603
F    -0.86603    0.86603   -0.86603
F     0.86603   -0.86603   -0.86603
F     0.84740    0.72896    1.00027

### restart here ###
task hf energy


### restart here ###
driver
   clear
   maxiter 30
end
task hf optimize ignore

# queue_name: nwchem :queue_name
# label:nwchem-987.nw NWChem Job #987 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 1741022 ########################