Some energy difference between two input.


Just Got Here
Hello. I try to calculate the ionization energy of stilbene.
 geometry 
  C        -0.609483788000     -0.191723330000     -3.165496533000
  C        -0.266272220000     -1.315077772000     -2.419636690000
  C        -0.965828420000      0.985087378000     -2.506991069000
  H         0.013012271000     -2.237917183000     -2.919709988000
  H        -1.234983595000      1.867193839000     -3.080971908000
  C        -0.280306189000     -1.259261383000     -1.031143052000
  C        -0.979471546000      1.039682984000     -1.121006170000
  H        -1.260331946000      1.966663965000     -0.630590308000
  C        -0.636232763000     -0.084494056000     -0.352066771000
  H        -0.600032678000     -0.229776048000     -4.250634627000
  H        -0.011300406000     -2.139946482000     -0.452911543000
  C        -0.631579592000     -0.091598220000      1.108061038000
  H        -0.341351920000     -1.043025170000      1.551278403000
  C        -0.942373760000      0.934077151000      1.920357358000
  H        -1.232603678000      1.885502973000      1.477139304000
  C        -0.937723641000      0.926970342000      3.380485981000
  C        -1.293661790000      2.101735233000      4.059564887000
  C        -0.594485405000     -0.197210327000      4.149421807000
  H        -1.562515383000      2.982466838000      3.481333401000
  H        -0.313613128000     -1.124186950000      3.659004237000
  C        -1.307844397000      2.157502737000      5.448061036000
  C        -0.608316247000     -0.142674742000      5.535410499000
  H        -1.587390155000      3.080261197000      5.948138181000
  H        -0.339017225000     -1.024740228000      6.109386877000
  C        -0.964764263000      1.034104503000      6.193919391000
  H        -0.974180344000      1.072167453000      7.279057438000
 end
 basis
   * library aug-cc-pVDZ
 end

1. If I get the cation energy separately, I get the value -540.265 H.
 charge 1
 DFT
  xc m06-2x
  mult 2
  rodft
 END
  task dft

2. If I get the cation energy after the energy of the neutral molecule (in one input file), the energy of the cation is slightly lower -540.267 H.
 charge 0
 DFT
  xc m06-2x
  mult 1
  rodft
 END
  task dft  
 charge 1
 DFT
  xc m06-2x
  mult 2
  rodft
 END
  task dft

3. If I calculate the energy of the cation before the energy of the neutral form (in one input file), then the calculation of the neutral form ends with an error.
   charge 1
 DFT
  xc m06-2x
  mult 2
  rodft
 END
  task dft  
 charge 0
 DFT
  xc m06-2x
  mult 1
  rodft
 END
  task dft

error:
Received an Error in Communication: (-974) 0:nga_get_common:nga_get_common: ARRAY NOT ACTIVE:

Forum Vet
Thanks for the bug report.
A fix is now available in the svn repository and it will be distributed as part of the upcoming 6.8 release.
As a temporary work-around, please add the following lines before the second task line

set dft:ipol 1
set dft:scftype RHF


Forum >> NWChem's corner >> Running NWChem