Optimized geometry is different from G09 or Quantum espresso.

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I am doing a calculation of adsorption of CO2 on Different BN hollow cage.
I found no activation of CO2 on BN hollow by NWCHEM 6.6.
While by g09 or QE I get good results of activation O-C-O bond angle 123 degree agreed with my literature.
My input file is
echo
start molecule

title "coronen_relax"
memory stack 600 mb heap 200 mb global 800 mb
charge 0

geometry units angstroms print xyz autosym
B 1.221568e+01 1.120364e+01 1.492625e+01
B 1.190867e+01 1.307361e+01 1.524158e+01
B 1.249819e+01 1.190342e+01 1.105169e+01
B 1.219122e+01 1.377329e+01 1.136699e+01
B 1.019260e+01 1.203208e+01 1.389540e+01
B 1.032890e+01 1.237247e+01 1.200942e+01
B 1.407689e+01 1.260456e+01 1.428217e+01
B 1.421558e+01 1.294533e+01 1.239639e+01
B 1.283353e+01 1.454928e+01 1.356495e+01
B 1.346442e+01 1.070634e+01 1.291694e+01
B 1.157333e+01 1.042759e+01 1.272866e+01
B 1.094243e+01 1.427056e+01 1.337667e+01
N 1.412361e+01 1.389888e+01 1.354074e+01
N 1.448502e+01 1.169756e+01 1.316954e+01
N 1.028334e+01 1.107826e+01 1.275121e+01
N 9.921963e+00 1.327963e+01 1.312239e+01
N 1.178128e+01 1.436613e+01 1.460755e+01
N 1.194328e+01 1.476663e+01 1.238717e+01
N 1.246364e+01 1.020974e+01 1.390669e+01
N 1.262548e+01 1.061121e+01 1.168646e+01
N 1.316396e+01 1.227413e+01 1.535302e+01
N 1.093732e+01 1.194597e+01 1.513124e+01
N 1.346954e+01 1.303111e+01 1.116138e+01
N 1.124303e+01 1.270296e+01 1.093972e+01
O 1.245670e+01 1.416542e+01 9.754036e+00
C 1.350015e+01 1.365035e+01 9.592366e+00
O 1.456867e+01 1.314934e+01 9.467437e+00

end

basis
   * library 6-31++g** 
end

dft
 xc b3lyp
mult 1
iterations 300
end

task dft optimize

Please help me to find out my mistake

Just Got Here
Threads 2
Posts 3
PDOS calculation with nwchem
I have optimized Dye-TiO2 cluster with nwchem for the analysis of different photovoltaic properties of solar cell application.
But I have unable to calculate atom wise Projected density of states for Dye and TiO2 cluster with nwchem.
Please help me to find out the process for PDOS calculation by NWCHEM.


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