#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 1710917 ########################
#
# queue_nwchem_JobId: 66b527614b412e2196af2f4a
# queue_nwchem_restart_count: 0
#
echo

start pspw_hf_LiH

memory heap 1200 mb stack 1200 mb global 10 mb

charge 0

geometry
Li    0.00000    0.00000   -0.65000
H     0.00000    0.00000    0.65000
end

nwpw
  ### pseudopotential block begin ###
  ### pseudopotential block end   ###
  simulation_cell
     SC 28.345889835
     boundary_conditions periodic
  end
  cutoff 50.0
  mult 1
  xc hf
  lmbfgs
  tolerances 1.0e-9 1.0e-9

  virtual 1

end

set nwpw:cif_filename LiH

#set nwpw:CI_maxit_orb 15
#set nwpw:CI_maxit_linesearch 15
set pspw:HFX_screening_radius 14.0


set nwpw:2qintegrals .true.
set nwpw:3x3_virtual .true.

task pspw energy 

### Generating HOMO and LUMO Gaussian cube files ###
nwpw
   dplot
      orbital 1 homo-restricted.cube
      density total density.cube
   end
end
task pspw pspw_dplot

nwpw
   dplot
      vectors  pspw_hf_LiH.emovecs
      orbital 1 lumo1-restricted.cube
   end
end

task pspw pspw_dplot


# queue_name: nwchem :queue_name
# label:nwchem-253.nw NWChem Job #253 QWAIT::1710916::QWAIT :label

#########################  END   NWCHEM INPUT DECK - NWJOB 1710917 ########################