Initial guess of the density matrix

tao liu liut... at gmail.com
Tue Feb 9 08:49:54 CET 2016


Dear All,

I can understand the &BS setting for Cu1, but still confused on Cl and Cl1.

    &KIND  Cl
      BASIS_SET  DZVP-MOLOPT-GTH
      POTENTIAL  GTH-BLYP-q7
      &BS
        &ALPHA
          NEL 2
          L   1
          N   3
        &END
        &BETA
          NEL 2
          L   1
          N   3
        &END
      &END
    &END
    &KIND  Cl1
      ELEMENT Cl
      BASIS_SET  DZVP-MOLOPT-GTH
      POTENTIAL  GTH-BLYP-q7
      &BS
        &ALPHA
          NEL 2
          L   1
          N   3
        &END
        &BETA
          NEL 0
          L   1
          N   3
        &END
      &END
    &END

As suggested by Marcella, 
for 'Cl' in the input file, Alpha is (5+2)/2=3.5, and same for Beta, in the 
end 'Cl' should have 3s-2 3p-7
for 'Cl1' in the input file, Alpha is (5+2)/2=3.5, and (5+0)/2 =2.5 for 
Beta, in the end 'Cl1' should have 3s-2 3p-6
 
Could anyone tell me if I understand correctly or not ?

Thanks,
Tao

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