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:
|