Not_able_to_fix_Lowspinstate_configuration_Cr(II)
Reshma Jose
reshma... at gmail.com
Thu Aug 23 06:14:37 UTC 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
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