Reshma Jose reshma... at
Thu Aug 23 08:14:37 CEST 2018

Dear Sir,

I was trying to optimize a metal organic framework with Cr (II) low spin 
state configuration. I am not able to get the correct spin density printed 
in the outfile. I am getting spin density as 3.8 even though I am inputting 
correct spin multiplicity for unpaired electron=2.
I have tried putting different N E L values also as shown below but no 
change in spin density
          NEL      -2   -1
          L         0   2
          N         4   3
        &END ALPHA
          NEL      -2   0
          L         0   2
          N         4   3
      &END BETA
    &END BS

How I can obtain Cr (II) low spin state with spin density corresponding to 
2 unpaired electron?

Thanking You,
Reshma Jose
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