Not_able_to_fix_Lowspinstate_configuration_Cr(II)

Reshma Jose reshma... at gmail.com
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
 &BS
        &ALPHA
          NEL      -2   -1
          L         0   2
          N         4   3
        &END ALPHA
        &BETA
          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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20180822/cc7844ee/attachment.html>


More information about the CP2K-user mailing list