#chemdb_queue_nwchem - version 1.0

#########################  START NWCHEM INPUT DECK - NWJOB 1739516 ########################
#
# queue_nwchem_JobId: 68cf0df07831ddc18edfc563
# queue_nwchem_restart_count: 0
#
echo
restart cbz_iiix

title "CBMZPN10 'P21/n' fragm 1  MP2/6-31G** density on Gaussian cube grid"

charge 0

geometry units angstroms noautosym noautoz
  C   0.232399    0.160202   -1.252038
  C   1.204166    0.614473   -2.118655
  C   1.433338   -0.030425   -3.319419
  C   0.691483   -1.141180   -3.652133
  C  -0.277583   -1.598388   -2.791747
  C  -0.525439   -0.972801   -1.565803
  C  -1.544117   -1.523844   -0.673305
  C  -1.552858   -1.527827    0.657899
  C  -0.515539   -0.995093    1.536672
  C  -0.260507   -1.614265    2.767905
  C   0.741786   -1.181289    3.598530
  C   1.529807   -0.119119    3.229048
  C   1.311141    0.520031    2.016792
  C   0.280889    0.098063    1.194047
  C  -0.619084    2.069082    0.022211
  N  -0.004278    0.835243   -0.008187
  N  -0.966133    2.526828    1.239706
  O  -0.827344    2.709325   -1.008362
  H   1.791536    1.482053   -1.856707
  H   2.192240    0.336077   -3.994726
  H   0.870585   -1.651916   -4.586800
  H  -0.862590   -2.462687   -3.069343
  H  -2.394679   -1.984610   -1.153445
  H  -2.414338   -1.969763    1.136315
  H  -0.868679   -2.453865    3.070521
  H   0.911210   -1.676006    4.543520
  H   2.320458    0.219146    3.882445
  H   1.942203    1.343389    1.716450
  H  -0.840094    1.971862    2.061999
  H  -1.409721    3.420011    1.313173
end

basis
  * library 6-31G**
end

scf
  rhf
  singlet
  vectors input atomic output cbz_iiix.movecs
end

mp2
  freeze atomic
  tight
end

# Run direct MP2
task direct_mp2

property
  vectors cbz_iiix.mp2.movecs
  electrondensity cube cbz_iiix_mp2_property.cube
  grid
    points 120 140 180
    origin -4.760000 -5.239999 -7.159999
    stepsize 0.080000 0.080000 0.080000
  end

  output cbz_iiix
end

task mp2 property

# queue_name: nwchem :queue_name
# label:nwchem-53.nw NWChem Job #53 :label

#########################  END   NWCHEM INPUT DECK - NWJOB 1739516 ########################